Mrv1652304272019212D          

 13 14  0  0  0  0            999 V2000
   -4.4274    0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006026

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCN1C=CC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2/c1-2-3-8-13-9-6-10-5-4-7-12-11(10)13/h4-7,9H,2-3,8H2,1H3

> <INCHI_KEY>
COVJZVLBFHYCHJ-UHFFFAOYSA-N

> <FORMULA>
C11H14N2

> <MOLECULAR_WEIGHT>
174.247

> <EXACT_MASS>
174.115698459

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.363015455035395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.769372517333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.389401816884439

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
53.7105

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006026

> <GENERIC_NAME>
N-butyl-7-Azaindole

$$$$