Mrv1652304272018172D          

 10 10  0  0  0  0            999 V2000
    1.6500    1.4290    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    0.0000    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
    0.8250    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
    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
    0.4125    0.7144    0.0000 C   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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005407

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=CC(C)=NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-4-9-5-7(2)10-8(3)6-9/h5-6H,4H2,1-3H3

> <INCHI_KEY>
YFCLFEIWFHJNFU-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.21

> <EXACT_MASS>
135.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.603898670004188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-2,6-dimethylpyridine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.9763037813333333

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.2124711833598205

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
42.7263

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2,6-dimethylpyridine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005407

> <GENERIC_NAME>
4-Ethyl-2,6-dimethylpyridine

$$$$