Mrv1572004221603482D          

 18 18  0  0  0  0            999 V2000
    0.7145   -3.7125    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    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    0.0000    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
    0.7145    1.2375    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
    1.4289   -0.0000    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    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   -2.4750    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  4  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16 12  1  0  0  0  0
 17  2  1  0  0  0  0
 17 10  1  0  0  0  0
 18  3  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012380

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(N=C(O)CC(C)=O)=C(OC)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)

> <INCHI_KEY>
MOUVJGIRLPZEES-UHFFFAOYSA-N

> <FORMULA>
C12H14ClNO4

> <MOLECULAR_WEIGHT>
271.7

> <EXACT_MASS>
271.0611356

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.486794219630898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanimidic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.448968967333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.28193903115159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6378671853761007

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41234065336172676

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
69.30250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-

> <CAS>
4433-79-8

> <SYNONYMS>
4'-chloro-2',5'-dimethoxyacetoacetanilide; N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanamide

$$$$