Mrv1652304272018412D
13 14 0 0 0 0 999 V2000
0.4125 -2.1434 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
-2.0625 -2.1434 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
-1.6500 -1.4290 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
-1.6500 -2.8579 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 -2.1434 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
-0.4125 0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005647
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=C(C=CC=N1)C1=CN=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2/c1-9-11(5-3-7-13-9)10-4-2-6-12-8-10/h2-8H,1H3
> <INCHI_KEY>
RUFVLHIZFYGZBK-UHFFFAOYSA-N
> <FORMULA>
C11H10N2
> <MOLECULAR_WEIGHT>
170.215
> <EXACT_MASS>
170.08439833
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
18.526539120571563
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methyl-3,3'-bipyridine
> <ALOGPS_LOGP>
1.98
> <JCHEM_LOGP>
1.316496493
> <ALOGPS_LOGS>
-1.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.4760224490877585
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
51.4719
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.69e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3,3'-bipyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005647
> <GENERIC_NAME>
2-Methyl-3,3'-bipyridine
$$$$