Mrv1652309042000222D
10 10 0 0 0 0 999 V2000
-0.7698 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 -0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4844 -1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9133 -1.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 -0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 0.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 -0.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 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
6 1 1 0 0 0 0
1 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
4 7 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000367
> <DATABASE_NAME>
M2MDB
> <SMILES>
NC1=CC=C(C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
> <INCHI_KEY>
ALYNCZNDIQEVRV-UHFFFAOYSA-N
> <FORMULA>
C7H7NO2
> <MOLECULAR_WEIGHT>
137.136
> <EXACT_MASS>
137.047678473
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
13.44348919384024
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-aminobenzoic acid
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
0.8019027699999998
> <ALOGPS_LOGS>
-1.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.769893805764377
> <JCHEM_PKA_STRONGEST_BASIC>
2.6912772144052126
> <JCHEM_POLAR_SURFACE_AREA>
63.32
> <JCHEM_REFRACTIVITY>
38.0146
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sunbrella
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01392
> <GENERIC_NAME>
p-Aminobenzoic acid
$$$$