Mrv1572004221604232D          

 10  9  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012893

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(=O)C(Cl)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10ClNO2/c1-4(9)5(7)6(10)8(2)3/h5H,1-3H3

> <INCHI_KEY>
QJACRCAPQIYMIH-UHFFFAOYSA-N

> <FORMULA>
C6H10ClNO2

> <MOLECULAR_WEIGHT>
163.6

> <EXACT_MASS>
163.0400063

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.580019582509067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-N,N-dimethyl-3-oxobutanamide

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.27835116733333304

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.593093441552144

> <JCHEM_PKA_STRONGEST_BASIC>
-7.6588035920115995

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
38.5437

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N,N-dimethyl-3-oxobutanamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Butanamide, 2-chloro-N,N-dimethyl-3-oxo-

> <CAS>
5810-11-7

> <SYNONYMS>
2-chloro-N,N-dimethyl-3-oxobutanamide; 2-Chloro-N,N-dimethyl-3-oxobutanamide; 2-chloro-N,N-dimethyl-3-oxobutyramide

$$$$