Mrv1652306031609222D          

 15 15  0  0  0  0            999 V2000
   -0.0000   -2.4750    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
    1.4289    0.8250    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   -1.6500    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
    1.4289   -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 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
    2.1434   -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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045505

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2NO3/c1-5(2)15-9-4-8(12(13)14)6(10)3-7(9)11/h3-5H,1-2H3

> <INCHI_KEY>
USZMRJRYGHZJID-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2NO3

> <MOLECULAR_WEIGHT>
250.08

> <EXACT_MASS>
248.9959486

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.364026286809818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dichloro-2-nitro-4-(propan-2-yloxy)benzene

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.7370310716666664

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9221012414399565

> <JCHEM_POLAR_SURFACE_AREA>
55.05

> <JCHEM_REFRACTIVITY>
58.62290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dichloro-2-isopropoxy-4-nitrobenzene

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,5-dichloro-2-(1-methylethoxy)-4-nitrobenzene

> <CAS>
41200-97-9

$$$$