Mrv0541 06191310422D          

 18 18  0  0  0  0            999 V2000
    9.2187   -7.8376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -4.5376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936   -4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437   -4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9331   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9331   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9331   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3621   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9331   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6476   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022043

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCNC(=O)NS(=O)(=O)C1=C(O)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)9-4-3-7(11)6-8(9)14/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)

> <INCHI_KEY>
QRXRPQPWKRLTQX-UHFFFAOYSA-N

> <FORMULA>
C10H13ClN2O4S

> <MOLECULAR_WEIGHT>
292.739

> <EXACT_MASS>
292.028455311

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.879932529006282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chloro-2-hydroxybenzenesulfonyl)-3-propylurea

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.6378251276666662

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.717017086520691

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.253253569523012

> <JCHEM_PKA_STRONGEST_BASIC>
-6.792808832088741

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
67.4135

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-chloro-2-hydroxybenzenesulfonyl)-3-propylurea

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hydroxychlorpropamide

> <CAS>
36892-36-1

$$$$