XP1
  Mrv0541 02241214172D          

 12 12  0  0  0  0            999 V2000
   -8.2529  -21.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2529  -22.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385  -22.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674  -22.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674  -23.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819  -24.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3963  -23.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1108  -24.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1108  -24.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3963  -22.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819  -22.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8253  -23.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08748

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

> <INCHI_KEY>
YDIYEOMDOWUDTJ-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9947056186317587

> <JCHEM_AVERAGE_POLARIZABILITY>
17.6055037706589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)benzoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6004946408566472

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.761166670278508

> <JCHEM_PKA_STRONGEST_BASIC>
2.8890043418653955

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
47.7428

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Dimethylamino)benzoic acid

> <SYNONYMS>
N,N-Dimethyl-4-aminobenzoic acid; N,N-Dimethyl-p-aminobenzoic acid; p-Dimethylamino benzoic acid; p-N,N-(Dimethylamino)benzoic acid

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