Mrv0541 02241219092D          

 25 27  0  0  0  0            999 V2000
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   -1.3635   -1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3635   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    2.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7212    0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3634   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0003   -0.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB000652

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3

> <INCHI_KEY>
IBXCKSUZOFKGSB-UHFFFAOYSA-N

> <FORMULA>
C17H14O8

> <MOLECULAR_WEIGHT>
346.2883

> <EXACT_MASS>
346.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26039674196105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.1445222543333333

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.909457567236872

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.959815841971961

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9946367370673697

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
87.8077

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
limocitrin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000652

> <GENERIC_NAME>
Limocitrin

$$$$