Mrv0541 02241220322D          

  6  5  0  0  0  0            999 V2000
   -1.1089   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    0.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025178

> <DATABASE_NAME>
chemdb

> <SMILES>
CCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)

> <INCHI_KEY>
PMDCZENCAXMSOU-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.738659418426266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethylacetamide

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.44980430766666646

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.45794535941843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9159413010486391

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
24.111200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide, N-ethyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Ethylacetamide

> <CAS>
625-50-3

$$$$