Mrv0541 02241211232D          

 19 20  0  0  0  0            999 V2000
   -2.1441   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023183

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H/b8-4+

> <INCHI_KEY>
VDYSHUXENHRSOO-XBXARRHUSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.650486714595523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.9796293439999997

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737467337200343

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.809558455875417

> <JCHEM_PKA_STRONGEST_BASIC>
-6.047645286388479

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
72.8197

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(E)-2,4,4'-Trihydroxychalcone

$$$$