Mrv1652306031608512D          

 19 19  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 14 10  1  4  0  0  0
 14 13  2  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045130

> <DATABASE_NAME>
chemdb

> <SMILES>
CSC1=CC=CC(=C1)N=C(O)OCCOC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO4S/c1-3-12(15)17-7-8-18-13(16)14-10-5-4-6-11(9-10)19-2/h3-6,9H,1,7-8H2,2H3,(H,14,16)

> <INCHI_KEY>
FYRZOXZLXPDHOF-UHFFFAOYSA-N

> <FORMULA>
C13H15NO4S

> <MOLECULAR_WEIGHT>
281.33

> <EXACT_MASS>
281.072179141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.31454233988946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[3-(methylsulfanyl)phenyl]-C-hydroxycarbonimidoyl}oxy)ethyl prop-2-enoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
3.8935041999999997

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6424735365483962

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6514653439283142

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
76.41900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3-(methylsulfanyl)phenyl]-C-hydroxycarbonimidoyl}oxy)ethyl prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-({[3-(methylsulfanyl)phenyl]carbamoyl}oxy)ethyl prop-2-enoate

> <CAS>
1207339-61-4

$$$$