Molecule

ID:34802

General Information
Structure
Molecular Formula
C₁₅H₂₂O₃
Molecular Mass
250.33338
Exact Mass
250.15689456
Charge
0
InChI
InChI=1S/C15H22O3/c1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15/h10-12H,2-9H2,1H3
InChIKey
FOISHGXCIBGQJU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(C(=O)CC(=O)OCC)CC3CC(C2)CC(C1)C3
Calculated Properties
JChem
Acid pKa
9.479535
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.104287
LogD (pH = 7.4)
3.1007352
Log P
3.1043322
Molar Refractivity
67.8012
Polarizability
27.016909
Polar Surface Area
43.37
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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