3D structure for (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID (DB06952)

16122570
  -OEChem-10051720533D

22 23  0     1  0  0  0  0  0999 V2000
    0.4518   -0.9316   -0.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.0597   -1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -0.1924    1.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.6742    0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.0523   -0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1890    0.8056    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.5256   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    1.4774   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    1.8413   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    1.1263    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -1.5275   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -0.3135    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.1237    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -1.2021    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    2.2424   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    2.8754    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    2.1553    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -2.5643   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    0.3776    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -1.9819    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -0.9003   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.4284    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@@]1(O)OC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/t10-/m0/s1

> <INCHI_KEY>
LGYIZQLNYONEFJ-JTQLQIEISA-N

> <FORMULA>
C10H8O4

> <MOLECULAR_WEIGHT>
192.1681

> <EXACT_MASS>
192.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000154634976288

> <JCHEM_AVERAGE_POLARIZABILITY>
18.054122304680114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2H-chromene-2-carboxylic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.8291622969999999

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.647716548758716

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.847398268956658

> <JCHEM_PKA_STRONGEST_BASIC>
-5.070198261917559

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
48.766700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID (DB06952)

Structure for (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID (DB06952)