Mrv0541 02241217482D          

 16 17  0  0  0  0            999 V2000
    0.7144   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000696

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3

> <INCHI_KEY>
HOEVRHHMDJKUMZ-UHFFFAOYSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.1941

> <EXACT_MASS>
222.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.226827728961823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-6,8-dimethoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.1644517623333335

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.768564813763687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.635202284239438

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
56.45590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6,8-dimethoxychromen-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000696

> <GENERIC_NAME>
Isofraxidin

$$$$