Mrv1652304272018382D          

 12 13  0  0  0  0            999 V2000
   -3.6428    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.1256    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
   -0.9645   -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
   -2.2451    0.3805    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
   -0.4125   -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  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005618

> <DATABASE_NAME>
CDB

> <SMILES>
CCCN1C=CC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2/c1-2-7-12-8-5-9-4-3-6-11-10(9)12/h3-6,8H,2,7H2,1H3

> <INCHI_KEY>
ITNLYTSVRUVJCT-UHFFFAOYSA-N

> <FORMULA>
C10H12N2

> <MOLECULAR_WEIGHT>
160.22

> <EXACT_MASS>
160.100048394

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.328232440742134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.3248038523333325

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.389487639639148

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
49.1095

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-propylpyrrolo[2,3-b]pyridine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005618

> <GENERIC_NAME>
1-propyl-7-azaindole

$$$$