Mrv0541 05061307252D          

 26 27  0  0  0  0            999 V2000
   -3.0112    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028010

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+

> <INCHI_KEY>
FFRFJIZJLZXEJX-YPCIICBESA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20728213764755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.978630495

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.422803178141692

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.810824895715108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.502437807259984

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
99.3283

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione

> <CAS>
149732-51-4

> <TYPES>
PFAS

$$$$