Mrv1652304272018462D          

 10 10  0  0  0  0            999 V2000
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.4290    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  2  3  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <DATABASE_ID>
CDB005696

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CC=C(C=C1)N=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3/c1-6-2-4-7(5-3-6)9-10-8/h2-5H,1H3

> <INCHI_KEY>
YVXDRCDGBCOJHX-UHFFFAOYSA-N

> <FORMULA>
C7H7N3

> <MOLECULAR_WEIGHT>
133.154

> <EXACT_MASS>
133.063997237

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.747792976376662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-azido-4-methylbenzene

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.907036782333333

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
41.3868

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-azido-4-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005696

> <GENERIC_NAME>
Tolyl azide

$$$$