Mrv1572004221603552D          

  8  7  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
    0.0000   -1.4289    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
    1.2375    0.7145    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
    0.8250    0.0000    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  4  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017402

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)

> <INCHI_KEY>
QNILTEGFHQSKFF-UHFFFAOYSA-N

> <FORMULA>
C6H11NO

> <MOLECULAR_WEIGHT>
113.16

> <EXACT_MASS>
113.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.901058452313793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(propan-2-yl)prop-2-enimidic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.1339202573462466

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.490185878218388

> <JCHEM_PKA_STRONGEST_BASIC>
5.737159553413158

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
33.6994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-isopropylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Isopropylacrylamide

> <CAS>
2210-25-5

$$$$