Molecule

ID:112834

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O
Molecular Mass
112.16958
Exact Mass
112.088815
Charge
0
InChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h7-8H,3,6H2,1-2H3
InChIKey
CXVIEBMEWKSONY-UHFFFAOYSA-N
Canonic Smiles
CCC#CCC(O)C
Isomeric Smiles
CCC#CCC(C)O
Calculated Properties
JChem
Acid pKa
16.970747
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6957409
LogD (pH = 7.4)
1.6957409
Log P
1.6957409
Molar Refractivity
35.1171
Polarizability
13.144973
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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