Molecule

ID:112792

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈O₂
Molecular Mass
146.22732
Exact Mass
146.13067982
Charge
0
InChI
InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
InChIKey
JCTXKRPTIMZBJT-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C)C)O)(C)C
Isomeric Smiles
CC(C)C(O)C(C)(C)CO
Calculated Properties
JChem
Acid pKa
14.354184
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1270261
LogD (pH = 7.4)
1.127026
Log P
1.1270261
Molar Refractivity
41.5927
Polarizability
16.702343
Polar Surface Area
40.46
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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