Mrv1652304272019242D
11 12 0 0 0 0 999 V2000
0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 -2.1346 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
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 -0.9920 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
-1.6320 -0.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 -1.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 9 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 10 2 0 0 0 0
6 11 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>
CDB006054
> <DATABASE_NAME>
CDB
> <SMILES>
CN1C=NC2=C1C=CC(C)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2/c1-7-3-4-9-8(5-7)10-6-11(9)2/h3-6H,1-2H3
> <INCHI_KEY>
NXXPJYIEZAQGHX-UHFFFAOYSA-N
> <FORMULA>
C9H10N2
> <MOLECULAR_WEIGHT>
146.193
> <EXACT_MASS>
146.08439833
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.529701944729666
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,5-dimethyl-1H-1,3-benzodiazole
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
1.9966014539999999
> <ALOGPS_LOGS>
-1.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.074865723010896
> <JCHEM_POLAR_SURFACE_AREA>
17.82
> <JCHEM_REFRACTIVITY>
44.90639999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.53e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,5-dimethyl-1,3-benzodiazole
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006054
> <GENERIC_NAME>
1,5-Dimethyl benzimidazone
$$$$