Mrv1572004191603172D          

 12 11  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -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
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  4  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011556

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CC(C)(C)N=C(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)

> <INCHI_KEY>
OMNKZBIFPJNNIO-UHFFFAOYSA-N

> <FORMULA>
C9H15NO2

> <MOLECULAR_WEIGHT>
169.224

> <EXACT_MASS>
169.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.382110234891968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methyl-4-oxopentan-2-yl)prop-2-enimidic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5110581320000005

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.05042933824006

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.958693550156669

> <JCHEM_PKA_STRONGEST_BASIC>
4.886791355923391

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
47.9241

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-methyl-4-oxopentan-2-yl)prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diacetone Acrylamide

> <CAS>
2873-97-4

> <SYNONYMS>
N-(1,1-dimethyl-3-oxobutyl)acrylamide; N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide

$$$$