Mrv0541 02241216092D          

 12 11  0  0  0  0            999 V2000
   -0.0962    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015050

> <DATABASE_NAME>
foodb

> <SMILES>
CNC(=O)C(C)(C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)

> <INCHI_KEY>
RWAXQWRDVUOOGG-UHFFFAOYSA-N

> <FORMULA>
C10H21NO

> <MOLECULAR_WEIGHT>
171.2798

> <EXACT_MASS>
171.162314299

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.725560005366003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,2,3-trimethyl-2-(propan-2-yl)butanamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.4560996876666663

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.62992447831836

> <JCHEM_PKA_STRONGEST_BASIC>
0.3362911605159338

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
51.3642

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl isopropyl butanamide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015050

> <GENERIC_NAME>
N,2,3-Trimethyl-2-(1-methylethyl)butanamide

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