Mrv0541 06151315482D          

 20 21  0  0  0  0            999 V2000
   11.2309   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2309   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5165   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5165   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5165   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5165   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5165   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5165   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9454   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3415   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5165   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  4  0  0  0
 17 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021413

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

> <INCHI_KEY>
WDOCBIHNYYQINH-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O3S

> <MOLECULAR_WEIGHT>
290.338

> <EXACT_MASS>
290.072513014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.685559878639186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(4-aminobenzenesulfonyl)phenyl]ethanimidic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
2.064321543666666

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.449919009241629

> <JCHEM_PKA_STRONGEST_BASIC>
1.999498299319117

> <JCHEM_POLAR_SURFACE_AREA>
92.75

> <JCHEM_REFRACTIVITY>
79.90870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(4-aminobenzenesulfonyl)phenyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-acetyl-Dapsone

> <CAS>
565-20-8

> <SYNONYMS>
N-Acetyldapsone

$$$$