Mrv1652306031608242D          

 20 22  0  0  0  0            999 V2000
    4.2906    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    0.8519    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
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.7657    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
    3.0531    1.4331    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
    3.8781    1.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    2.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044607

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(N1N=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4/c1-16(2,14-11-7-4-8-12-14)20-18-15(17-19-20)13-9-5-3-6-10-13/h3-12H,1-2H3

> <INCHI_KEY>
IRWNVNYVNZBWDD-UHFFFAOYSA-N

> <FORMULA>
C16H16N4

> <MOLECULAR_WEIGHT>
264.332

> <EXACT_MASS>
264.137496531

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.275530233596427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-2-(2-phenylpropan-2-yl)-2H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.479479164000001

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.667588587414015

> <JCHEM_POLAR_SURFACE_AREA>
43.6

> <JCHEM_REFRACTIVITY>
102.30580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phenyl-2-(2-phenylpropan-2-yl)-1,2,3,4-tetrazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-phenyl-2-(2-phenylpropan-2-yl)-2H-tetrazole

> <CAS>
165670-57-5

$$$$