Mrv0541 02241205022D          

 13 13  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    0.7145   -0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  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
    0.7145    2.0625    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1008

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)

> <INCHI_KEY>
WOZQBERUBLYCEG-UHFFFAOYSA-N

> <FORMULA>
C8H7Cl2NO2

> <MOLECULAR_WEIGHT>
220.053

> <EXACT_MASS>
218.985383887

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.03191539775556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(3,4-dichlorophenyl)carbamate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.038336672

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.930877673515656

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1017458814599816

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
52.1542

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-(3,4-dichlorophenyl)carbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1008

> <NAME>
Swep

> <CAS>
1918-18-9

> <SYNONYMS>
3,4-Dichlorocarbanilic acid methyl ester; Carbamic acid, (3,4-dichlorophenyl)-, methyl ester; Carbanilic acid, 3,4-dichloro-, methyl ester; Carbanilic acid, 3,4-dichloro-, methyl ester (7ci); Carbanilic acid, 3,4-dichloro-, methyl ester (7ci)(8ci); Caswell No. 818; MCC; Methyl 3,4-dichlorocarbanilate; Methyl 3,4-dichlorophenylcarbamate; Methyl N-(3,4-dichlorophenyl)carbamate; Methyl-N-(3,4-dichlorophenyl) carbamate; Methylester kyseliny 3,4-dichlorkarbanilove; Swepl

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

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