3D structure for 5-(2-Chlorophenyl)Furan-2-Carboxylic Acid (DB02909)

784625
  -OEChem-10051720053D

22 23  0     0  0  0  0  0  0999 V2000
   -1.3717   -2.4654    0.6086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.2591    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    0.0288    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    0.6732    1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.1348   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.0353   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.4370   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -0.9029    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    1.3788   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.0409   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.3885   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -0.6964    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.5850   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    0.5474    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.2775    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.7303   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    2.1996   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.6377   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -1.4940    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996    2.5534   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    0.7082    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.2011    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02909

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(O1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)

> <INCHI_KEY>
PJGGWIHXGHQXMM-UHFFFAOYSA-N

> <FORMULA>
C11H7ClO3

> <MOLECULAR_WEIGHT>
222.624

> <EXACT_MASS>
222.008371797

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998643397319427

> <JCHEM_AVERAGE_POLARIZABILITY>
21.132133891054316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.8623465299999995

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.132515596311416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.111946557610192

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
55.523600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-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 5-(2-Chlorophenyl)Furan-2-Carboxylic Acid (DB02909)

Structure for 5-(2-Chlorophenyl)Furan-2-Carboxylic Acid (DB02909)