Mrv1652304272018182D          

  8  8  0  0  0  0            999 V2000
    0.1747   -2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.4521    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
    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  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005415

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC1=NNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2/c1-2-3-6-4-5-7-8-6/h4-5H,2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
QBNRQCHCKIIYGV-UHFFFAOYSA-N

> <FORMULA>
C6H10N2

> <MOLECULAR_WEIGHT>
110.16

> <EXACT_MASS>
110.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.67750893663486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-propyl-1H-pyrazole

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.5539044889999998

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.234445930339614

> <JCHEM_PKA_STRONGEST_BASIC>
3.4432631905760576

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
33.564800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-propyl-1H-pyrazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005415

> <GENERIC_NAME>
3-Propylpyrazole

$$$$