Mrv1652304272019232D          

 14 15  0  0  0  0            999 V2000
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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
    2.1349    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    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
    2.9196    1.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 N   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
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB006042

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=NC=CC(CN2C=CN=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3/c1-2-11-7-10(3-4-13-11)8-14-6-5-12-9-14/h3-7,9H,2,8H2,1H3

> <INCHI_KEY>
PPEPYYWINJRNBD-UHFFFAOYSA-N

> <FORMULA>
C11H13N3

> <MOLECULAR_WEIGHT>
187.246

> <EXACT_MASS>
187.110947431

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.499966690909535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-4-[(1H-imidazol-1-yl)methyl]pyridine

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.4171585649999998

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.834469836823557

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
55.5836

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-4-(imidazol-1-ylmethyl)pyridine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006042

> <GENERIC_NAME>
Ethyl pyridylmethylimidazole

$$$$