3D structure for 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID (DB07047)

5287495
  -OEChem-10051720553D

26 27  0     0  0  0  0  0  0999 V2000
   -1.3622    0.1759    2.5807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636   -0.6483   -0.3917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    1.3311   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -2.4960    0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -1.3546   -0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.5043   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.2241   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -0.5451   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    1.8245   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -0.2744   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    0.0583    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    0.1194   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    1.0457   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    2.0951   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -0.2109    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.1498   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -0.3150   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -1.3843   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -1.5698   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    2.6543   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    0.2447   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    3.1284   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -0.3404    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -0.2283   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    2.2963   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -3.2381    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07047

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(=CC=C1O)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

> <INCHI_KEY>
SKAFZYDMDHPPJM-UHFFFAOYSA-N

> <FORMULA>
C13H8Cl2O3

> <MOLECULAR_WEIGHT>
283.107

> <EXACT_MASS>
281.985049536

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999518465348632

> <JCHEM_AVERAGE_POLARIZABILITY>
26.48685773965235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',4'-dichloro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.832578117

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.808663616898807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6964395366889273

> <JCHEM_PKA_STRONGEST_BASIC>
-6.300256586842574

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
70.04090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 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 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID (DB07047)

Structure for 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID (DB07047)