Molecule

ID:87598

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₂
Molecular Mass
166.21696
Exact Mass
166.09937969
Charge
0
InChI
InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
InChIKey
YUAYWSBSIJVIBS-UHFFFAOYSA-N
Canonic Smiles
CCCCCC(=O)c1ccco1
Isomeric Smiles
o1c(ccc1)C(=O)CCCCC
Calculated Properties
JChem
Acid pKa
15.423221
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6253817
LogD (pH = 7.4)
2.6253817
Log P
2.6253817
Molar Refractivity
47.2816
Polarizability
18.29897
Polar Surface Area
30.21
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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