Mrv0541 05041407552D          

 20 21  0  0  0  0            999 V2000
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    3.5724    2.0625    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
    3.5724    1.2375    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   -1.6500    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
    5.7158    3.3000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  4  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008110

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)OC1=CC=CC(=C1)N=C(O)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)

> <INCHI_KEY>
BCTQJXQXJVLSIG-UHFFFAOYSA-N

> <FORMULA>
C17H19NO2

> <MOLECULAR_WEIGHT>
269.3383

> <EXACT_MASS>
269.141578857

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.413444042581396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-[3-(propan-2-yloxy)phenyl]benzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.921720395

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.195324461346587

> <JCHEM_PKA_STRONGEST_BASIC>
0.9569678280058252

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
83.01840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-isopropoxyphenyl)-2-methylbenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mepronil

> <CAS>
55814-41-0

> <SYNONYMS>
2-methyl-N-[3-(propan-2-yloxy)phenyl]benzamide

$$$$