Molecule

ID:129172

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆O₅
Molecular Mass
336.33804
Exact Mass
336.09977361
Charge
0
InChI
InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
InChIKey
YABIJLLNNFURIJ-UHFFFAOYSA-N
Canonic Smiles
CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)C
Isomeric Smiles
Oc1cc2oc3c(c2cc1)c(=O)oc1c3cc(CC=C(C)C)c(O)c1
Calculated Properties
JChem
Acid pKa
6.919912
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1097956
LogD (pH = 7.4)
3.5246794
Log P
4.1258883
Molar Refractivity
93.8623
Polarizability
37.681973
Polar Surface Area
79.9
Rotatable Bonds
2
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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