Mrv1652304272019242D
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
-0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1435 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 -2.8580 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
1 7 1 0 0 0 0
2 3 2 0 0 0 0
2 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006050
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=C(CCN)C=CC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-7-8(4-5-9)3-2-6-10-7/h2-3,6H,4-5,9H2,1H3
> <INCHI_KEY>
SXMVJDCOISNPAR-UHFFFAOYSA-N
> <FORMULA>
C8H12N2
> <MOLECULAR_WEIGHT>
136.198
> <EXACT_MASS>
136.100048394
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
15.677132892183103
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(2-methylpyridin-3-yl)ethan-1-amine
> <ALOGPS_LOGP>
0.44
> <JCHEM_LOGP>
0.30137319900000004
> <ALOGPS_LOGS>
-0.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.722506401221542
> <JCHEM_POLAR_SURFACE_AREA>
38.91
> <JCHEM_REFRACTIVITY>
41.721
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.86e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylpyridin-3-yl)ethanamine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006050
> <GENERIC_NAME>
N-(a-picolidene)-n-propylamine
$$$$