Molecule

ID:129378

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆O₇
Molecular Mass
344.31544
Exact Mass
344.08960285
Charge
0
InChI
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
InChIKey
DWZAJFZEYZIHPO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC
Isomeric Smiles
COc1ccc(cc1)c1c(c(=O)c2c(c(c(cc2o1)O)OC)O)OC
Calculated Properties
JChem
Acid pKa
6.9669576
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.5464642
LogD (pH = 7.4)
1.9992245
Log P
2.560915
Molar Refractivity
90.578
Polarizability
34.107758
Polar Surface Area
94.45
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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