Mrv1652306031609152D          

  9  8  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
    0.8250    1.4289    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
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  4  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045420

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9)

> <INCHI_KEY>
YQIGLEFUZMIVHU-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.187

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.805638377999296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4987983805034701

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.392450298405152

> <JCHEM_PKA_STRONGEST_BASIC>
5.61095664243909

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
38.05650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-isopropyl-2-methylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-isopropylmethacrylamide

> <CAS>
13749-61-6

$$$$