Mrv0541 05061311172D          

 19 20  0  0  0  0            999 V2000
    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
    5.7158    0.0000    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
    4.2868    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  2  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032940

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=O)C2=C(C(O)=C(C(C)=O)C(C)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O5/c1-6-4-8-9(16)5-10(19-3)13(17)12(8)14(18)11(6)7(2)15/h4-5,18H,1-3H3

> <INCHI_KEY>
RRQIDDGRIQVTGM-UHFFFAOYSA-N

> <FORMULA>
C14H12O5

> <MOLECULAR_WEIGHT>
260.2421

> <EXACT_MASS>
260.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.781953802182148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-acetyl-8-hydroxy-2-methoxy-6-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.155991245

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.147221838453449

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.124987842035988

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6996489253594076

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
70.3267

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Orientalone

> <CAS>
64756-97-4

$$$$