Mrv1652304272018322D          

 11 12  0  0  0  0            999 V2000
   -0.0532   -2.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -1.7294    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
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -0.9645    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  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005558

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CNC2=NC=CC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2/c1-6-5-11-9-8(7(6)2)3-4-10-9/h3-5H,1-2H3,(H,10,11)

> <INCHI_KEY>
ZTRLHLICPBFDOZ-UHFFFAOYSA-N

> <FORMULA>
C9H10N2

> <MOLECULAR_WEIGHT>
146.193

> <EXACT_MASS>
146.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.33326893127841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dimethyl-7H-pyrrolo[2,3-b]pyridine

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
2.2486402156666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.996748868014308

> <JCHEM_PKA_STRONGEST_BASIC>
2.809747743297251

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
45.0226

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-7H-pyrrolo[2,3-b]pyridine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005558

> <GENERIC_NAME>
4,5-Dimethyl-1H-pyrrolo[2,3-b]pyridine

$$$$