Mrv1572004191603022D          

 13 12  0  0  0  0            999 V2000
    0.7740   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    2.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.3406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010665

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NNC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O2S.ClH/c7-9-5-1-3-6(4-2-5)12(8,10)11;/h1-4,9H,7H2,(H2,8,10,11);1H

> <INCHI_KEY>
IKEURONJLPUALY-UHFFFAOYSA-N

> <FORMULA>
C6H10ClN3O2S

> <MOLECULAR_WEIGHT>
223.68

> <EXACT_MASS>
223.0182254

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.66948790212149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydrazinylbenzene-1-sulfonamide hydrochloride

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.029080804666666724

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.883857096067658

> <JCHEM_PKA_STRONGEST_BASIC>
4.904391004455259

> <JCHEM_POLAR_SURFACE_AREA>
98.20999999999998

> <JCHEM_REFRACTIVITY>
47.92260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydrazinylbenzenesulfonamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenesulfonamide, 4-hydrazinyl-, hydrochloride (1:1)

> <CAS>
17852-52-7

$$$$