Mrv0541 02241215462D          

 14 14  0  0  0  0            999 V2000
   -0.7143   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027171

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=CC=CC(CC)=C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-4-10-7-6-8-11(5-2)12(10)13-9(3)14/h6-8H,4-5H2,1-3H3,(H,13,14)

> <INCHI_KEY>
SNPZDXACCGIJNK-UHFFFAOYSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.2695

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.16438427588458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-diethylphenyl)acetamide

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.126936292

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.562436089693271

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7846317992267777

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
60.205400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diethylacetanilide

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Acetyl-2,6-diethylaniline

> <CAS>
16665-89-7

$$$$