Molecule

ID:112835

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O
Molecular Mass
126.19616
Exact Mass
126.10446507
Charge
0
InChI
InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h2,7-9H,4,6H2,1,3H3
InChIKey
WONUPNLSAKXVSN-UHFFFAOYSA-N
Canonic Smiles
CC(C(C#C)O)CCC
Isomeric Smiles
CCCC(C)C(O)C#C
Calculated Properties
JChem
Acid pKa
15.627179
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9027135
LogD (pH = 7.4)
1.9027135
Log P
1.9027135
Molar Refractivity
38.4579
Polarizability
14.989166
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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