Mrv0541 02241214342D          

 21 21  0  0  0  0            999 V2000
    0.7005   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -2.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -1.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    2.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    1.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008549

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C1=C(C)C(=C(C(=C1C)N(=O)=O)C(C)(C)C)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3

> <INCHI_KEY>
WXCMHFPAUCOJIG-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.990963042932222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.982760762666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.833321351766209

> <JCHEM_PKA_STRONGEST_BASIC>
-7.434404967811325

> <JCHEM_POLAR_SURFACE_AREA>
108.71000000000001

> <JCHEM_REFRACTIVITY>
79.85849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
musk ketone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008549

> <GENERIC_NAME>
4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone

$$$$