Mrv2104 06072104352D          

 17 19  0  0  0  0            999 V2000
   -0.2076    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 15  1  0  0  0  0
 11 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001941

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1)C(=O)OC1=C2C=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O4/c14-7-4-5-9-10(6-7)8-2-1-3-11(15)12(8)17-13(9)16/h1-6,14-15H

> <INCHI_KEY>
JQZHONBMRSIPKR-UHFFFAOYSA-N

> <FORMULA>
C13H8O4

> <MOLECULAR_WEIGHT>
228.203

> <EXACT_MASS>
228.042258738

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.053175615160468655

> <JCHEM_AVERAGE_POLARIZABILITY>
22.11787843008145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-dihydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.9681967979999992

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.061343451420202

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.258287672898275

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366328186629049

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
60.90090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-dihydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$