988
  Mrv1909 04301916342D          

 12 12  0  0  0  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
  3  6  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01702

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

> <INCHI_KEY>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.708406862574998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.0038634619999998

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.293556894434504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6084358670447667

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289422625216583

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
41.3274

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01702

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01685; EXPT01200

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3,4-Dihydroxyphenyl)Acetic Acid

$$$$