Molecule

ID:133181

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₈O₃
Molecular Mass
280.40242
Exact Mass
280.20384476
Charge
0
InChI
InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
InChIKey
KUKJHGXXZWHSBG-WBGSEQOASA-N
Canonic Smiles
CCCCC[C@@H](/C=C/C=C/C/C=C\CCCC(=O)O)O
Isomeric Smiles
CCCCC[C@@H](/C=C/C=C/C/C=C\CCCC(=O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.91
LogD (pH = 5.5)
3.68
Log P
4.38
Rotatable Bonds
12
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.89
Polar Surface Area
57.53
Polarizability
33.89
Molar Refractivity
86.55
LOG S
-5.18
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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