Mrv0541 02241215142D          

 21 23  0  0  0  0            999 V2000
    1.7733    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  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
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000658

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3

> <INCHI_KEY>
LYISDADPVOHJBJ-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.2635

> <EXACT_MASS>
284.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.43803415467274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.8762574966666667

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.113460799187116

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.442987877179501

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8747114784658585

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
77.65160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galangin 3-methyl ether

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000658

> <GENERIC_NAME>
3-Methylgalangin

$$$$