Mrv2104 01272310492D          

 20 22  0  0  0  0            999 V2000
   -0.7145    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000868

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H

> <INCHI_KEY>
FXNFHKRTJBSTCS-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.24

> <EXACT_MASS>
270.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6767419035845763

> <JCHEM_AVERAGE_POLARIZABILITY>
26.673118176229167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.706689133666666

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.345448520102478

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.755033160681343

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3675431356589005

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
72.91390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baicalein

> <JCHEM_VEBER_RULE>
0

$$$$