Mrv1652304272018432D          

 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
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1435    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    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  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
CDB005670

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=C(C=CC=N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c1-5-6(8(9)10)3-2-4-7-5/h2-4H,1H3

> <INCHI_KEY>
CCFGTKQIRWHYTB-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.126

> <EXACT_MASS>
138.042927441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.652739830728727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-nitropyridine

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.8269277473333334

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2890556605505756

> <JCHEM_POLAR_SURFACE_AREA>
56.03

> <JCHEM_REFRACTIVITY>
34.8131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-nitropyridine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005670

> <GENERIC_NAME>
Nitropicoline

$$$$