Mrv2104 02152315032D          

 21 23  0  0  0  0            999 V2000
   -3.1848    2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    2.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -0.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137    2.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    3.2157    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  4 19  1  0  0  0  0
  7 18  2  0  0  0  0
 15 17  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002600

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-15-12(13(9)19)10(17)5-11(18)14(15)20/h1-6,16-18,20H

> <INCHI_KEY>
ZKZCRGBCWBCSNJ-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.239

> <EXACT_MASS>
286.047738042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6778242778050915

> <JCHEM_AVERAGE_POLARIZABILITY>
27.514008897226013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7,8-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.773307068

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.49409193494617

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.760615765501105

> <JCHEM_PKA_STRONGEST_BASIC>
-5.401301405682368

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
73.6638

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,8-trihydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$