Molecule

ID:111295

General Information
Structure
MolImage
Molecular Formula
C₂₇H₁₈O₅
Molecular Mass
422.42882
Exact Mass
422.11542368
Charge
0
InChI
InChI=1S/C27H18O5/c28-23(17-10-4-1-5-11-17)20-16-21(24(29)18-12-6-2-7-13-18)27(32)22(26(20)31)25(30)19-14-8-3-9-15-19/h1-16,31-32H
InChIKey
TVDQSGTUNLQGIC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(C(=O)c2ccccc2)c(c(c1O)C(=O)c1ccccc1)O)c1ccccc1
Isomeric Smiles
Oc1c(cc(c(O)c1C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.181553
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
7.818429
LogD (pH = 7.4)
5.437465
Log P
8.344174
Molar Refractivity
121.7463
Polarizability
46.490612
Polar Surface Area
91.67
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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