Mrv0541 09271209192D          
 
 15 15  0  0  0  0            999 V2000
   14.8308   -9.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8308  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475  -10.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2601  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2601   -9.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9700   -9.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6830   -9.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3961   -9.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1050   -9.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6789  -10.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3919   -8.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1177  -10.8011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5809  -11.6302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8181   -9.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  8 11  2  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
  6  1  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5  7  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4518

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

> <INCHI_KEY>
XKJMBINCVNINCA-UHFFFAOYSA-N

> <FORMULA>
C9H10Cl2N2O2

> <MOLECULAR_WEIGHT>
249.094

> <EXACT_MASS>
248.011932988

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.25931897872309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dichlorophenyl)-3-methoxy-3-methylurea

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.6839550633333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.938887825222496

> <JCHEM_PKA_STRONGEST_BASIC>
-4.680110919015409

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
60.3509

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4518

> <NAME>
Linuron

> <CAS>
330-55-2

> <SYNONYMS>
3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea, N'-(3,4-dichlorophenyl)-N-methoxy-N-methylurea

> <TYPES>
Organic Compound; Organochloride; Pesticide; Herbicide; Synthetic Compound

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