Molecule

ID:79603

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₂
Molecular Mass
140.17968
Exact Mass
140.08372962
Charge
0
InChI
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
InChIKey
BQDKCWCMDBMLEH-UHFFFAOYSA-N
Canonic Smiles
CCCCCC#CC(=O)O
Isomeric Smiles
O=C(C#CCCCCC)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.59
LogD (pH = 5.5)
0.76
Log P
2.80
Rotatable Bonds
5
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.46
Polar Surface Area
37.30
Polarizability
16.17
Molar Refractivity
39.69
LOG S
-2.99
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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