Molecule

ID:71994

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂O₄
Molecular Mass
266.33278
Exact Mass
266.15180918
Charge
0
InChI
InChI=1S/C15H22O4/c1-12-4-13(2)6-14(5-12,3-10(16)17)9-15(7-12,8-13)11(18)19/h3-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
OEKJQIHCFXVXMT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC12CC3(C)CC(C1)(C)CC(C2)(C3)C(=O)O
Isomeric Smiles
C1C2(CC3(CC1(CC(C2)(C3)C(=O)O)C)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.1452827
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3080215
LogD (pH = 7.4)
-3.204913
Log P
2.4042447
Molar Refractivity
68.08
Polarizability
27.24492
Polar Surface Area
74.6
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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