Molecule

ID:59754

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈O₅
Molecular Mass
338.35392
Exact Mass
338.11542368
Charge
0
InChI
InChI=1S/C20H18O5/c1-12-8-16(24-11-18(21)22)19-13(2)15(20(23)25-17(19)9-12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKey
BUXSBYXHQMQTOF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
Isomeric Smiles
c1(c(c(=O)oc2c1c(OCC(=O)O)cc(c2)C)Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
3.394096
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7971921
LogD (pH = 7.4)
0.48601037
Log P
3.8904107
Molar Refractivity
92.4727
Polarizability
35.61631
Polar Surface Area
72.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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