Mrv1652303111920192D          

  9  9  0  0  0  0            999 V2000
   25.5489  -16.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5464  -15.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8393  -17.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2657  -17.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8326  -15.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0843  -16.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2683  -17.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9782  -16.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1182  -15.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016334

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)

> <INCHI_KEY>
TWBYWOBDOCUKOW-UHFFFAOYSA-N

> <FORMULA>
C6H5NO2

> <MOLECULAR_WEIGHT>
123.1094

> <EXACT_MASS>
123.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.286762629868125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-4-carboxylic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.15446222091268916

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.732221977879659

> <JCHEM_PKA_STRONGEST_BASIC>
2.3463604455988625

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
31.157299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isonicotinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isonicotinic acid

> <CAS>
55-22-1

$$$$