Mrv1652306031607462D          

 22 23  0  0  0  0            999 V2000
   -0.7145   -2.8875    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -1.4289   -2.4750    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
    0.7145    1.2375    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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -2.8579   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 F   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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044130

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H7ClF3NO4/c14-9-5-7(13(15,16)17)1-4-12(9)22-8-2-3-10(18(20)21)11(19)6-8/h1-6,19H

> <INCHI_KEY>
WYTRKEWETULQOA-UHFFFAOYSA-N

> <FORMULA>
C13H7ClF3NO4

> <MOLECULAR_WEIGHT>
333.65

> <EXACT_MASS>
333.0015699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.26535111271204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenol

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.591845024666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.948232623958369

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7445736933338654

> <JCHEM_POLAR_SURFACE_AREA>
75.28000000000002

> <JCHEM_REFRACTIVITY>
72.38289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenol

> <CAS>
42874-63-5

$$$$