Mrv1652304272018372D
10 11 0 0 0 0 999 V2000
1.4521 1.7540 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
-0.6674 1.4991 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
0.0000 1.9840 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
-0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 1.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005607
> <DATABASE_NAME>
CDB
> <SMILES>
CN1C=CC2=C1C=CN=C2
> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2/c1-10-5-3-7-6-9-4-2-8(7)10/h2-6H,1H3
> <INCHI_KEY>
WIZGGYPJNCGAKV-UHFFFAOYSA-N
> <FORMULA>
C8H8N2
> <MOLECULAR_WEIGHT>
132.166
> <EXACT_MASS>
132.068748266
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.196091249939098
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-methyl-1H-pyrrolo[3,2-c]pyridine
> <ALOGPS_LOGP>
1.25
> <JCHEM_LOGP>
1.078011447666667
> <ALOGPS_LOGS>
-1.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.342955926269141
> <JCHEM_POLAR_SURFACE_AREA>
17.82
> <JCHEM_REFRACTIVITY>
39.884299999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.20e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-methylpyrrolo[3,2-c]pyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005607
> <GENERIC_NAME>
N-methyl-5-azaindole
$$$$