Molecule

ID:71995

General Information
Structure
Molecular Formula
C₁₅H₂₀O₆
Molecular Mass
296.3157
Exact Mass
296.12598836
Charge
0
InChI
InChI=1S/C15H20O6/c16-10(17)4-13-1-9-2-14(6-13,5-11(18)19)8-15(3-9,7-13)12(20)21/h9H,1-8H2,(H,16,17)(H,18,19)(H,20,21)
InChIKey
NYOPXQUPXOFJMI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC12CC3CC(C1)(CC(=O)O)CC(C2)(C3)C(=O)O
Isomeric Smiles
C1C2CC3(CC1(CC(C2)(C3)CC(=O)O)C(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.65352
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.6989236
LogD (pH = 7.4)
-7.7876387
Log P
1.2285243
Molar Refractivity
69.8713
Polarizability
27.888002
Polar Surface Area
111.9
Rotatable Bonds
5
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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