Mrv2104 06072104352D          

 16 18  0  0  0  0            999 V2000
    1.4423   -0.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423    1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    1.9674    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
    1.0298    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 13 10  1  0  0  0  0
 16 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001948

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C=C1)C1=C(OC2=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O3/c14-8-5-6-9-10-3-1-2-4-12(10)16-13(15)11(9)7-8/h1-7,14H

> <INCHI_KEY>
RCVHYYIGSNMAPD-UHFFFAOYSA-N

> <FORMULA>
C13H8O3

> <MOLECULAR_WEIGHT>
212.204

> <EXACT_MASS>
212.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.32111152883894367

> <JCHEM_AVERAGE_POLARIZABILITY>
21.192034959125127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.6217621196666667

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.325142535294004

> <JCHEM_PKA_STRONGEST_BASIC>
-7.061455584340694

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
58.920000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxybenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$