Mrv0541 03191306452D          

  8  7  0  0  0  0            999 V2000
   -3.8230    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    1.8563    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026581

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)

> <INCHI_KEY>
GYLDXXLJMRTVSS-UHFFFAOYSA-N

> <FORMULA>
C6H13NO

> <MOLECULAR_WEIGHT>
115.1735

> <EXACT_MASS>
115.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.823749909964135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-butylacetamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.5172867523333333

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.56719524507972

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6273082624485354

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
33.2362

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide, N-butyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-(3-Methylbutyl)acetamide

> <CAS>
13434-12-3

$$$$