Mrv0541 02231219232D          

 12 13  0  0  0  0            999 V2000
   23.2735  -11.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8737  -13.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8737  -11.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9734  -12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9734  -11.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2735  -13.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6957  -13.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6957  -11.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735  -12.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4280  -12.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4280  -11.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735  -11.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022869

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H

> <INCHI_KEY>
MJKVTPMWOKAVMS-UHFFFAOYSA-N

> <FORMULA>
C9H6O3

> <MOLECULAR_WEIGHT>
162.1421

> <EXACT_MASS>
162.031694058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.324546563266885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5365352673333332

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.79992247113424

> <JCHEM_PKA_STRONGEST_BASIC>
-2.822913911125884

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.51600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3 hydroxycoumarin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022869

> <GENERIC_NAME>
3-Hydroxycoumarin

$$$$