Mrv1652304272018482D
11 12 0 0 0 0 999 V2000
-2.7112 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7112 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000521
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1=CC2=C(C=C1C)N=CN2
> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
> <INCHI_KEY>
LJUQGASMPRMWIW-UHFFFAOYSA-N
> <FORMULA>
C9H10N2
> <MOLECULAR_WEIGHT>
146.1891
> <EXACT_MASS>
146.08439833
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.4703364092055
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,6-dimethyl-1H-1,3-benzodiazole
> <ALOGPS_LOGP>
1.88
> <JCHEM_LOGP>
2.2863467776666666
> <ALOGPS_LOGS>
-1.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.725186577116627
> <JCHEM_PKA_STRONGEST_BASIC>
6.425313062256422
> <JCHEM_POLAR_SURFACE_AREA>
28.68
> <JCHEM_REFRACTIVITY>
45.0509
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,6-dimethylbenzimidazole
> <JCHEM_VEBER_RULE>
1
> <MET_ID>
ECMDB03701
> <GENERIC_NAME>
Dimethylbenzimidazole
$$$$