Mrv2104 06072104312D          

 17 19  0  0  0  0            999 V2000
   -1.0326    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.2530    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    1.2530    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    1.2530    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    1.2530    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    2.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001647

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1)C1=C(C=CC(O)=C1)C(=O)O2

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

> <INCHI_KEY>
WDGSXHQNUPZEHA-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>
-0.2701175955965577

> <JCHEM_AVERAGE_POLARIZABILITY>
22.211138825781212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,9-dihydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.318196798

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.426068758184085

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.544547827031298

> <JCHEM_PKA_STRONGEST_BASIC>
-6.085422647906853

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
60.90090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dihydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$