Molecule

ID:88668

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆O₂
Molecular Mass
144.21144
Exact Mass
144.11502975
Charge
0
InChI
InChI=1S/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKey
YTTWDTVYXAEAJA-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C(=O)O)(C)C
Isomeric Smiles
OC(=O)C(C)(CCCC)C
Calculated Properties
JChem
Acid pKa
5.1035285
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3671966
LogD (pH = 7.4)
0.6359186
Log P
2.9098966
Molar Refractivity
40.1491
Polarizability
15.977569
Polar Surface Area
37.3
Rotatable Bonds
4
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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