Mrv1572004191603362D          

 12 13  0  0  0  0            999 V2000
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012672

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NN=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4/c1-7-9-10-11-12(7)8-5-3-2-4-6-8/h2-6H,1H3

> <INCHI_KEY>
QYSASSWEUXOZEQ-UHFFFAOYSA-N

> <FORMULA>
C8H8N4

> <MOLECULAR_WEIGHT>
160.18

> <EXACT_MASS>
160.074896274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.04554163660725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-1-phenyl-1H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1337348846666666

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6447559374445005

> <JCHEM_POLAR_SURFACE_AREA>
43.6

> <JCHEM_REFRACTIVITY>
47.433600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-1-phenyl-1,2,3,4-tetrazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanoic acid, 3-hydroxy-, butyl ester

> <CAS>
53605-94-0

$$$$