Molecule

ID:103323

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₅
Molecular Mass
348.43332
Exact Mass
348.193674
Charge
0
InChI
InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3
InChIKey
VEBVPUXQAPLADL-UHFFFAOYSA-N
Canonic Smiles
OCC1=CC2C3C(C3(C)C)CC(C3(C(C1O)(O)C(O)C(=C3)C)C2=O)C
Isomeric Smiles
CC1CC2C(C3C=C(CO)C(O)C4(O)C(O)C(=CC14C3=O)C)C2(C)C
Calculated Properties
JChem
Acid pKa
12.004417
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.2926679
LogD (pH = 7.4)
0.29265726
Log P
0.292668
Molar Refractivity
94.0269
Polarizability
36.746113
Polar Surface Area
97.99
Rotatable Bonds
1
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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