Mrv0541 02231219522D
12 12 0 0 0 0 999 V2000
14.5859 -12.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1581 -11.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7292 -11.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3004 -12.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4437 -11.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0148 -11.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3004 -11.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0148 -10.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5859 -11.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3004 -9.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5859 -10.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0148 -12.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
2 5 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
12 4 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033137
> <DATABASE_NAME>
MIME
> <SMILES>
OC(=O)C1=CC=CC=C1NC=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)
> <INCHI_KEY>
LLLPDUXGHXIXIW-UHFFFAOYSA-N
> <FORMULA>
C8H7NO3
> <MOLECULAR_WEIGHT>
165.1461
> <EXACT_MASS>
165.042593095
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
15.478287361935156
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-formamidobenzoic acid
> <ALOGPS_LOGP>
0.28
> <JCHEM_LOGP>
1.4698403833333331
> <ALOGPS_LOGS>
-1.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.005557567731586
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.566281304176154
> <JCHEM_PKA_STRONGEST_BASIC>
-4.538389350624696
> <JCHEM_POLAR_SURFACE_AREA>
66.4
> <JCHEM_REFRACTIVITY>
43.6867
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
formylanthranilic acid
> <JCHEM_VEBER_RULE>
0
$$$$