Mrv1652306031605592D          

 19 19  0  0  0  0            999 V2000
    0.0809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.6336    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    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042590

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3/c1-5-13-8-6-7-11(2)15(13)16(14(18)9-17)12(3)10-19-4/h6-8,12,17H,5,9-10H2,1-4H3

> <INCHI_KEY>
YRHZCHBPHOEWCA-UHFFFAOYSA-N

> <FORMULA>
C15H23NO3

> <MOLECULAR_WEIGHT>
265.353

> <EXACT_MASS>
265.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.828660722701137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-ethyl-6-methylphenyl)-2-hydroxy-N-(1-methoxypropan-2-yl)acetamide

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.0987851660000008

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.239756262505725

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.528588232722537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4416644609320297

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
75.88480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-ethyl-6-methylphenyl)-2-hydroxy-N-(1-methoxypropan-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
metolachlor-hydroxy

> <CAS>
131068-72-9

$$$$