Mrv1572004191602362D          

  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
   -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    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
    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
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  4  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009207

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)

> <INCHI_KEY>
XFHJDMUEHUHAJW-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.187

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.706611624969739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butylprop-2-enimidic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.5197246167401788

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.394709579615656

> <JCHEM_PKA_STRONGEST_BASIC>
5.542566981923262

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
38.3376

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propenamide, N-(1,1-dimethylethyl)-

> <CAS>
107-58-4

> <SYNONYMS>
N-tert-butylacrylamide; N-tert-butylprop-2-enamide; tert-Butylacrylamide

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