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
$$$$