Molecule

ID:79520

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀O₅
Molecular Mass
316.3484
Exact Mass
316.13107374
Charge
0
InChI
InChI=1S/C18H20O5/c1-4-7-13-15(22-10-5-2)9-8-12-14(19)11-16(23-17(12)13)18(20)21-6-3/h5,8-9,11H,2,4,6-7,10H2,1,3H3
InChIKey
KXEKOLSVKJVLPW-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(OCC=C)ccc2c1oc(cc2=O)C(=O)OCC
Isomeric Smiles
o1c2c(c(ccc2c(=O)cc1C(=O)OCC)OCC=C)CCC
Calculated Properties
JChem
Acid pKa
12.214504
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.0092797
LogD (pH = 7.4)
4.0092773
Log P
4.0092797
Molar Refractivity
87.9802
Polarizability
33.31756
Polar Surface Area
61.83
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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