Mrv1652306031606062D          

 13 13  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    1.4289    0.8250    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
    0.7145   -0.4125    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   -0.0000    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   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   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  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  4  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042704

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(O)NC1=CC(Cl)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)

> <INCHI_KEY>
GUMFWXBSFOHZDC-UHFFFAOYSA-N

> <FORMULA>
C9H11ClN2O

> <MOLECULAR_WEIGHT>
198.65

> <EXACT_MASS>
198.0559907

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.26790965136354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.3932305052578793

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.270748475885811

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000042682

> <JCHEM_POLAR_SURFACE_AREA>
44.620000000000005

> <JCHEM_REFRACTIVITY>
54.8621

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chlortoluron (Desmethylchlortoluron; TOL 5; CGA 16339)

> <CAS>
22175-22-0

$$$$