Mrv1909 02112011152D          

 14 14  0  0  0  0            999 V2000
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  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>
QURCVMIEKCOAJU-HWKANZROSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0010262694432948

> <JCHEM_AVERAGE_POLARIZABILITY>
19.36264757677008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.852538645468448

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5754283041637582

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889780750650177

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
51.50400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isoferulic acid

> <SYNONYMS>
Hesperetic acid; Isoferulic acid

$$$$