Mrv1652304272018322D          

 11 12  0  0  0  0            999 V2000
   -3.1472   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -1.4046    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
   -0.9645   -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
   -1.7182   -0.9920    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  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005560

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=CC2=C(N1)N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2/c1-2-8-6-7-4-3-5-10-9(7)11-8/h3-6H,2H2,1H3,(H,10,11)

> <INCHI_KEY>
NPTVWPJFZZCZOI-UHFFFAOYSA-N

> <FORMULA>
C9H10N2

> <MOLECULAR_WEIGHT>
146.193

> <EXACT_MASS>
146.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.530883268311335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.9438811549999997

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.815051100620082

> <JCHEM_PKA_STRONGEST_BASIC>
3.5872535571489754

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
44.613899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005560

> <GENERIC_NAME>
2-Ethyl-1H-pyrrolo[2,3-b]pyridine

$$$$