3D structure for 3-(2-hydroxyphenoxy)-1,2-propanediol-1-carbamate

91667959
  -OEChem-05101917573D

29 29  0     1  0  0  0  0  0999 V2000
    0.5175    1.3381   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    3.0507   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -0.2650    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -1.2153   -1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -1.6745   -0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -2.3775    1.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    2.0312    0.2988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2218    1.7747    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    0.7773   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    0.5065   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -0.7723   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    0.9480    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.6098   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.1106    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -1.1683    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -1.4545    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    2.3920    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    1.0367    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    2.7091    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    0.4522   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    1.0050   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    2.7327   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.9446    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -2.6086   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    0.4550    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -1.8202    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -2.1219   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -3.3178    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -2.1475    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJCFQCNOLVLWTJ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(=O)OCC(O)COC1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO5/c11-10(14)16-6-7(12)5-15-9-4-2-1-3-8(9)13/h1-4,7,12-13H,5-6H2,(H2,11,14)

> <INCHI_KEY>
KJCFQCNOLVLWTJ-UHFFFAOYSA-N

> <FORMULA>
C10H13NO5

> <MOLECULAR_WEIGHT>
227.216

> <EXACT_MASS>
227.079372523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.288695970493947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(2-hydroxyphenoxy)propyl carbamate

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.2991521513333334

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.62215064737937

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.952545716920564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.396235599978026

> <JCHEM_POLAR_SURFACE_AREA>
102.01

> <JCHEM_REFRACTIVITY>
54.58510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(2-hydroxyphenoxy)propyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-(2-hydroxyphenoxy)-1,2-propanediol-1-carbamate

Structure for 3-(2-hydroxyphenoxy)-1,2-propanediol-1-carbamate