Mrv1652304272019202D          

 10 11  0  0  0  0            999 V2000
   -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
   -0.9645   -1.3276    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 N   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
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006012

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CNC2=C1C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2/c1-6-5-10-8-7(6)3-2-4-9-8/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
PKZDPOGLGBWEGP-UHFFFAOYSA-N

> <FORMULA>
C8H8N2

> <MOLECULAR_WEIGHT>
132.166

> <EXACT_MASS>
132.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.304983486584156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1H-pyrrolo[2,3-b]pyridine

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.735218826333333

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.686729741031957

> <JCHEM_PKA_STRONGEST_BASIC>
3.438164834776814

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
39.9814

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1H-pyrrolo[2,3-b]pyridine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006012

> <GENERIC_NAME>
3-Methyl-7-azaindole

$$$$