Mrv1652304272018352D          

 10 10  0  0  0  0            999 V2000
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  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
M  END
> <DATABASE_ID>
CDB005584

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=NC=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c1-5-4-6(7(8)10)2-3-9-5/h2-4H,1H3,(H2,8,10)

> <INCHI_KEY>
BRSYTDWQLDZUPF-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.154

> <EXACT_MASS>
136.063662886

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.881540461323576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpyridine-4-carboxamide

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.2624161476666664

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.844336107480324

> <JCHEM_PKA_STRONGEST_BASIC>
4.144051620180769

> <JCHEM_POLAR_SURFACE_AREA>
55.98

> <JCHEM_REFRACTIVITY>
37.571000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpyridine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005584

> <GENERIC_NAME>
2-Methylpyridine-4-carboxamide

$$$$