Mrv1572004251606122D          

 14 14  0  0  0  0            999 V2000
    1.9771   -2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    1.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -0.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.5712    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.3342    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
M  CHG  2  13  -1  14   1
M  END
> <DATABASE_ID>
CHEM009496

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CCCCC1=CC2=C(C=C1)N=[N-]=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N3.Na/c1-2-3-4-8-5-6-9-10(7-8)12-13-11-9;/h5-7H,2-4H2,1H3;/q-1;+1

> <INCHI_KEY>
GNLXYXCOPZDOPO-UHFFFAOYSA-N

> <FORMULA>
C10H12N3Na

> <MOLECULAR_WEIGHT>
197.217

> <EXACT_MASS>
197.09289168

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
31.06955379450948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-butyl-1,2,3-benzotriazol-2-uide

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.0536294139999995

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3186010584290795

> <JCHEM_POLAR_SURFACE_AREA>
24.72

> <JCHEM_REFRACTIVITY>
57.8774

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-butyl-1,2,3-benzotriazol-2-uide

> <JCHEM_VEBER_RULE>
1

> <NAME>
1H-Benzotriazole, 6-butyl-, sodium salt (1:1)

> <CAS>
118685-34-0

$$$$