Mrv0541 04251301002D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  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
    1.4289    0.8250    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
    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   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CHG  2   2   1  12  -1
M  END
> <DATABASE_ID>
T3D3823

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

> <INCHI_KEY>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2N2O2

> <MOLECULAR_WEIGHT>
207.014

> <EXACT_MASS>
205.964982796

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.9769100818673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichloro-4-nitroaniline

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.292393404

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.440674362432496

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545437961690351

> <JCHEM_POLAR_SURFACE_AREA>
71.84

> <JCHEM_REFRACTIVITY>
47.6927

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
batran

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3823

> <NAME>
Dichloran

> <CAS>
99-30-9

> <SYNONYMS>
2,6-Dichloro-4-nitroaniline; DCNA; Dicloran

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Food Toxin; Synthetic Compound; Fungicide

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