SN1
  Mrv0541 02231215402D          

 13 13  0  0  0  0            999 V2000
    0.8195    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -1.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01704

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

> <INCHI_KEY>
InChIKey=HGEFWFBFQKWVMY-DUXPYHPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.109905208845916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.5289556166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.16448721735092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.642623560024652

> <JCHEM_PKA_STRONGEST_BASIC>
-5.649442592457466

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.0217

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dihydroxy-Trans Cinnamic Acid

$$$$