3D structure for (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE (DB07818)

11708451
  -OEChem-10051721093D

21 21  0     0  0  0  0  0  0999 V2000
   -0.7278   -2.6034    0.0087 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    0.4390   -0.5121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.0432    1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    0.2510   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.2952   -0.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.1122    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -1.0341    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    1.3590    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    0.0630    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.9337   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    1.4594    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.3131   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.1895   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    0.1330    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    2.2637    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.0859    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -1.8261   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    2.4376    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.3396   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.3865   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -0.2335   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07818

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)\C=C\C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+

> <INCHI_KEY>
LHTLDFWBUPYUDR-DUXPYHPUSA-N

> <FORMULA>
C9H7Cl2NO2

> <MOLECULAR_WEIGHT>
232.063

> <EXACT_MASS>
230.985383887

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002806219876074645

> <JCHEM_AVERAGE_POLARIZABILITY>
21.342660771254785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.5340512716666663

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.086259037717095

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.550670767392946

> <JCHEM_PKA_STRONGEST_BASIC>
-5.137241299206713

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
56.25630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE (DB07818)

Structure for (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE (DB07818)