Mrv1652304272019172D          

 10 11  0  0  0  0            999 V2000
    1.1730    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809    0.9645    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
    0.3884    1.4744    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    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  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005982

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=C2C=NNC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2/c1-6-3-2-4-8-7(6)5-9-10-8/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
ZYGYULIGJXJLRW-UHFFFAOYSA-N

> <FORMULA>
C8H8N2

> <MOLECULAR_WEIGHT>
132.166

> <EXACT_MASS>
132.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.105039642847828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1H-indazole

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.8097290776666666

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.039892170680787

> <JCHEM_PKA_STRONGEST_BASIC>
1.9492961361644854

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
41.1143

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1H-indazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005982

> <GENERIC_NAME>
4-methylindazole

$$$$