Mrv0541 02241218142D          

 15 15  0  0  0  0            999 V2000
   -0.7123   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.0305    0.0000 Cl  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027172

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)

> <INCHI_KEY>
LBJVHMAYBNQJBK-UHFFFAOYSA-N

> <FORMULA>
C12H16ClNO

> <MOLECULAR_WEIGHT>
225.715

> <EXACT_MASS>
225.092041846

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.18719263790222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.6642801019999998

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.632268309090957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.916156321017516

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
64.9586

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-(2,6-diethylphenyl)acetamide

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
6967-29-9

$$$$