Molecule

ID:59752

General Information
Structure
Molecular Formula
C₂₀H₂₀O₅
Molecular Mass
340.3698
Exact Mass
340.13107374
Charge
0
InChI
InChI=1S/C20H20O5/c1-10-12(7-8-17(21)22)20(23)25-18-11(2)19-15(9-14(10)18)13-5-3-4-6-16(13)24-19/h9H,3-8H2,1-2H3,(H,21,22)
InChIKey
LTNQBFQMHGWUED-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
Isomeric Smiles
c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
Calculated Properties
JChem
Acid pKa
4.389475
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7947898
LogD (pH = 7.4)
1.0399988
Log P
3.9360929
Molar Refractivity
92.4511
Polarizability
36.19954
Polar Surface Area
76.74
Rotatable Bonds
3
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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