Mrv1652306031605592D          

 18 18  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042591

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=CC=CC(C)=C1N(C(C)CO)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClNO2/c1-4-12-7-5-6-10(2)14(12)16(11(3)9-17)13(18)8-15/h5-7,11,17H,4,8-9H2,1-3H3

> <INCHI_KEY>
RNRZTRIOAPZEME-UHFFFAOYSA-N

> <FORMULA>
C14H20ClNO2

> <MOLECULAR_WEIGHT>
269.77

> <EXACT_MASS>
269.1182566

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.52634853731421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-hydroxypropan-2-yl)acetamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.8102505183333344

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.781356191027925

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.079910102100552

> <JCHEM_PKA_STRONGEST_BASIC>
-2.759743856277778

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
74.1846

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-hydroxypropan-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
metholachlor-desmethyl

> <CAS>
65513-61-3

$$$$