Mrv1909 02112200272D          

 13 13  0  0  0  0            999 V2000
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02215

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-5H,1,6H2,(H,12,13)

> <INCHI_KEY>
BAMWGKUPGNZGOM-UHFFFAOYSA-N

> <FORMULA>
C10H9ClO2

> <MOLECULAR_WEIGHT>
196.63

> <EXACT_MASS>
196.0291072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990236847254843

> <JCHEM_AVERAGE_POLARIZABILITY>
19.142652506508398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)but-3-enoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.7377140653333325

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9900142993833936

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.09750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02215

> <NAME>
β-(p-chlorophenyl)-4-hydroxybutyric acid

$$$$