DHC
  Mrv0541 02231215472D          

 13 13  0  0  0  0            999 V2000
    3.0952    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -2.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01880

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
QAIPRVGONGVQAS-DUXPYHPUSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0049840896945716

> <JCHEM_AVERAGE_POLARIZABILITY>
17.335364136589572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5289556166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.276437247171406

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4517963199924626

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283746523508148

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.021699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01880

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01188

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
3,4-Dihydroxycinnamic Acid

$$$$