Mrv1572004221605382D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  CHG  2  12  -1  16   1
M  END
> <DATABASE_ID>
CHEM019329

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]S(=O)(=O)CNNC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O4S.Na/c11-7(6-1-3-8-4-2-6)10-9-5-15(12,13)14;/h1-4,9H,5H2,(H,10,11)(H,12,13,14);/q;+1/p-1

> <INCHI_KEY>
XIKFVJMQXWJVQW-UHFFFAOYSA-M

> <FORMULA>
C7H8N3NaO4S

> <MOLECULAR_WEIGHT>
253.21

> <EXACT_MASS>
253.0133212

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.403273748232664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium [(pyridin-4-yl)formohydrazido]methanesulfonate

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-3.6364154937624926

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.629240303675463

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.526987869735934

> <JCHEM_PKA_STRONGEST_BASIC>
3.2099142525466364

> <JCHEM_POLAR_SURFACE_AREA>
111.22

> <JCHEM_REFRACTIVITY>
60.59960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (pyridin-4-ylformohydrazido)methanesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isoniazid sodium methanesulfonate

> <CAS>
3804-89-5

$$$$