Molecule

ID:108353

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂O
Molecular Mass
88.14818
Exact Mass
88.088815
Charge
0
InChI
InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
InChIKey
MSXVEPNJUHWQHW-UHFFFAOYSA-N
Canonic Smiles
CCC(O)(C)C
Isomeric Smiles
CCC(C)(C)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.06
LogD (pH = 5.5)
1.06
Log P
1.06
Rotatable Bonds
1
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-1.25
Polar Surface Area
20.23
Polarizability
10.84
Molar Refractivity
26.59
LOG S
-0.25
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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