Molecule

ID:128138

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈O₆
Molecular Mass
354.35332
Exact Mass
354.1103383
Charge
0
InChI
InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
InChIKey
MMPVAPMCVABQPS-UHFFFAOYSA-N
Canonic Smiles
CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)C
Isomeric Smiles
CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1c(cc(cc1)O)O)O)C
Calculated Properties
JChem
Acid pKa
6.354154
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
4.4452286
LogD (pH = 7.4)
3.3273158
Log P
4.501874
Molar Refractivity
97.9066
Polarizability
36.669647
Polar Surface Area
107.22
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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