Mrv1572004191601132D          

 19 20  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004190

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2

> <INCHI_KEY>
QJYHUJAGJUHXJN-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O5

> <MOLECULAR_WEIGHT>
266.253

> <EXACT_MASS>
266.090271559

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.544903926667903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclohexyl-4,6-dinitrophenol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.664638116

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.560092578642541

> <JCHEM_PKA_STRONGEST_BASIC>
-7.548884840564772

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
68.87989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclohexyl-4,6-dinitrophenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Cyclohexyl-4,6-dinitrophenol

> <CAS>
131-89-5

> <SYNONYMS>
Dinex

$$$$