272
  Mrv1652303202019002D          

  8  8  0  0  0  0            999 V2000
    2.3174   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000577

> <DATABASE_NAME>
CDB

> <SMILES>
NCCC1=CC=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)

> <INCHI_KEY>
JXDFEQONERDKSS-UHFFFAOYSA-N

> <FORMULA>
C5H9N3

> <MOLECULAR_WEIGHT>
111.1451

> <EXACT_MASS>
111.079647303

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.051820431587396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-pyrazol-3-yl)ethan-1-amine

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.27831712933333336

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.157823213864614

> <JCHEM_PKA_STRONGEST_BASIC>
9.557087226236817

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
32.396

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betazole

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000577

> <GENERIC_NAME>
Betazole

$$$$