Mrv1652304272018422D          

 13 14  0  0  0  0            999 V2000
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -2.1826    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
   -1.8170   -2.3222    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   -1.4290    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
   -1.6455   -1.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005656

> <DATABASE_NAME>
CDB

> <SMILES>
CN1CCCC1C1=CN=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2/c1-9-5-6-10(8-12-9)11-4-3-7-13(11)2/h5-6,8,11H,3-4,7H2,1-2H3

> <INCHI_KEY>
SWNIAVIKMKSDBJ-UHFFFAOYSA-N

> <FORMULA>
C11H16N2

> <MOLECULAR_WEIGHT>
176.263

> <EXACT_MASS>
176.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.942978283332515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(1-methylpyrrolidin-2-yl)pyridine

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.2939048616666669

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.504620251521514

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
54.246500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(1-methylpyrrolidin-2-yl)pyridine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005656

> <GENERIC_NAME>
Methylnicotine

$$$$