Molecule

ID:59829

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆O₅
Molecular Mass
346.41744
Exact Mass
346.17802393
Charge
0
InChI
InChI=1S/C20H26O5/c1-5-6-7-8-9-16-12(2)15-10-11-17(24-14(4)19(21)22)13(3)18(15)25-20(16)23/h10-11,14H,5-9H2,1-4H3,(H,21,22)
InChIKey
LSTHDERFUSCPKL-UHFFFAOYSA-N
Canonic Smiles
CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)O)C
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)O)C)C)CCCCCC
Calculated Properties
JChem
Acid pKa
3.31385
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.933942
LogD (pH = 7.4)
1.6805153
Log P
5.103646
Molar Refractivity
95.2756
Polarizability
37.075005
Polar Surface Area
72.83
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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