Mrv1652306031606472D          

 22 22  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    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   -0.4125    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    1.2375    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
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
 19 16  2  0  0  0  0
 20 16  2  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043296

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(OC(=O)C1=C(Cl)C=CC(=C1)N(=O)=O)C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNO6/c1-4-7-21-13(18)14(2,3)22-12(17)10-8-9(16(19)20)5-6-11(10)15/h4-6,8H,1,7H2,2-3H3

> <INCHI_KEY>
WPERCSAKEFXBRC-UHFFFAOYSA-N

> <FORMULA>
C14H14ClNO6

> <MOLECULAR_WEIGHT>
327.72

> <EXACT_MASS>
327.0509649

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.45556114624089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 2-(2-chloro-5-nitrobenzoyloxy)-2-methylpropanoate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.8774089616666663

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.871876080081061

> <JCHEM_POLAR_SURFACE_AREA>
98.42000000000002

> <JCHEM_REFRACTIVITY>
79.43639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl 2-(2-chloro-5-nitrobenzoyloxy)-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(allyloxy)-2-methyl-1-oxopropan-2-yl 2-chloro-5-nitrobenzoate

> <CAS>
174489-76-0

$$$$