Mrv1652306031609192D          

 16 16  0  0  0  0            999 V2000
   -0.0000   -2.4750    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   -0.0000    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  4  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045468

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4S/c1-8(13)11-9-2-4-10(5-3-9)16(14,15)7-6-12/h2-5,12H,6-7H2,1H3,(H,11,13)

> <INCHI_KEY>
XIICKRYAUAVEQS-UHFFFAOYSA-N

> <FORMULA>
C10H13NO4S

> <MOLECULAR_WEIGHT>
243.28

> <EXACT_MASS>
243.056529077

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.382552269520716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(2-hydroxyethanesulfonyl)phenyl]ethanimidic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.24080860166666687

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.883537320522993

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.902904277933921

> <JCHEM_PKA_STRONGEST_BASIC>
0.5788465412418957

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
61.47540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(2-hydroxyethanesulfonyl)phenyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[4-[(2-hydroxyethyl)sulphonyl]phenyl]acetamide

> <CAS>
27375-52-6

$$$$