Mrv0541 02241214322D          

 16 17  0  0  0  0            999 V2000
    0.0004   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000588

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(C(=O)C=C(C)O2)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3

> <INCHI_KEY>
RGTSAUBIQAKKLC-UHFFFAOYSA-N

> <FORMULA>
C12H12O4

> <MOLECULAR_WEIGHT>
220.2213

> <EXACT_MASS>
220.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.56084059178506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.573738071333333

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.130765633878685

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.971163318047784

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731885449471516

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
60.59250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eugenitin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000588

> <GENERIC_NAME>
Eugenitin

$$$$