Molecule

ID:110581

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3
InChIKey
MDRZSADXFOPYOC-UHFFFAOYSA-N
Canonic Smiles
CC/C=C/C=C/CO
Isomeric Smiles
CC/C=C/C=C/CO
Calculated Properties
JChem
Acid pKa
16.20619
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5710921
LogD (pH = 7.4)
1.5710921
Log P
1.5710921
Molar Refractivity
38.0171
Polarizability
13.774874
Polar Surface Area
20.23
Rotatable Bonds
3
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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