Mrv1652306031608432D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044971

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(C(=O)CC)C1=CC=CC(C)=C1

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

> <INCHI_KEY>
DSYVYGLBPDTBKH-UHFFFAOYSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.274

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.002813608395385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-N-(3-methylphenyl)propanamide

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.6457874430000006

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2223915525107096

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
58.45360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-N-(3-methylphenyl)propanamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-ethyl-N-(3-methylphenyl)propionamide

> <CAS>
179911-08-1

$$$$