Molecule

ID:125988

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄O₈
Molecular Mass
346.28826
Exact Mass
346.06886741
Charge
0
InChI
InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
InChIKey
KIGVXRGRNLQNNI-UHFFFAOYSA-N
Canonic Smiles
COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC
Isomeric Smiles
COc1c(cc2c(c1O)c(=O)c(c(o2)c1cc(c(cc1)O)O)OC)O
Calculated Properties
JChem
Acid pKa
6.9559507
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
2.0966272
LogD (pH = 7.4)
1.5208417
Log P
2.1114557
Molar Refractivity
88.0766
Polarizability
32.867065
Polar Surface Area
125.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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