Mrv1652304272018202D          

  9  9  0  0  0  0            999 V2000
   -3.4100   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.5619    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
   -1.2352   -0.8974    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 N   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005432

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCN1C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2/c1-2-3-6-9-7-4-5-8-9/h4-5,7H,2-3,6H2,1H3

> <INCHI_KEY>
FMPJPCHSXGNEMD-UHFFFAOYSA-N

> <FORMULA>
C7H12N2

> <MOLECULAR_WEIGHT>
124.187

> <EXACT_MASS>
124.100048394

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.630124353627487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butyl-1H-pyrazole

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.7250048883333329

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.49676070668116

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
48.834999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butylpyrazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005432

> <GENERIC_NAME>
n-Butylpyrazole

$$$$