Mrv0541 05061306332D          

 20 20  0  0  0  0            999 V2000
    0.3527    1.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -0.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    1.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -2.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -2.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -2.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008022

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1=C(OC(C)=O)C(=CC(=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3

> <INCHI_KEY>
RDJTWDKSYLLHRW-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O6

> <MOLECULAR_WEIGHT>
282.2494

> <EXACT_MASS>
282.08518619

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.378659011114625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yl)-4,6-dinitrophenyl acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.150052984666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.15121854445788

> <JCHEM_POLAR_SURFACE_AREA>
117.94

> <JCHEM_REFRACTIVITY>
70.63159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinoseb acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dinoseb acetate

> <CAS>
2813-95-8

$$$$