Mrv0541 02231218502D          

 14 14  0  0  0  0            999 V2000
   16.8663   -9.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2953   -9.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7242   -5.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2953   -5.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2953   -7.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5809   -8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5809   -7.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0098   -7.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2953   -9.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0098   -8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2953   -6.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0098   -6.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518   -8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0098   -5.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07767

> <DATABASE_NAME>
drugbank

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

> <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>
KSEBMYQBYZTDHS-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>
-1.0006645241840146

> <JCHEM_AVERAGE_POLARIZABILITY>
19.180103670792548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.98231279849022

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5753044752877954

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893961534479146

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
51.504000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ferulic acid

$$$$