Molecule

ID:112679

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O
Molecular Mass
124.18028
Exact Mass
124.088815
Charge
0
InChI
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3
InChIKey
KSKXSFZGARKWOW-UHFFFAOYSA-N
Canonic Smiles
CC(=C/C=C/C(=O)C)C
Isomeric Smiles
CC(=O)/C=C/C=C(C)C
Calculated Properties
JChem
Acid pKa
19.727997
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0197847
LogD (pH = 7.4)
2.0197847
Log P
2.0197847
Molar Refractivity
41.1166
Polarizability
15.07012
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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