4FE
  Mrv0541 02241213122D          

 14 14  0  0  0  0            999 V2000
    2.1243    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    0.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -1.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -0.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07109

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=C(\C=C\C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

> <INCHI_KEY>
InChIKey=QURCVMIEKCOAJU-HWKANZROSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.36264757677009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.6748496726666668

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
194.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.852538782041124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.767472407589629

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889780749263311

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
51.504000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoferulic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

$$$$