FER
  Mrv0541 02241213382D          

 14 14  0  0  0  0            999 V2000
    1.3416    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    1.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07767

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC=C1O

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

> <INCHI_KEY>
InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.29185676701053

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

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.6748496726666668

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
194.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.982312921511172

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7673485922827705

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89396153310966

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
51.504000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ferulic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID

$$$$