Mrv0541 05041405382D          

 16 16  0  0  0  0            999 V2000
    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
    0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042778

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(C=C(C(Cl)=C1)S(N)(=O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

> <INCHI_KEY>
IHJCXVZDYSXXFT-UHFFFAOYSA-N

> <FORMULA>
C6H8ClN3O4S2

> <MOLECULAR_WEIGHT>
285.728

> <EXACT_MASS>
284.964474846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.94118876095506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-6-chlorobenzene-1,3-disulfonamide

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.0395739223333331

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.962841532251234

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.192903110231812

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8306767867591702

> <JCHEM_POLAR_SURFACE_AREA>
146.33999999999997

> <JCHEM_REFRACTIVITY>
59.87900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salmid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Amino-6-chloro-1,3-benzenedisulfonamide

> <CAS>
121-30-2

$$$$