Molecule

ID:2042

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂O
Molecular Mass
88.14818
Exact Mass
88.088815
Charge
0
InChI
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKey
PHTQWCKDNZKARW-UHFFFAOYSA-N
Canonic Smiles
OCCC(C)C
Isomeric Smiles
CC(C)CCO
Calculated Properties
JChem
LogD (pH = 7.4)
1.09
LogD (pH = 5.5)
1.09
Log P
1.09
Rotatable Bonds
2
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-1.85
Polar Surface Area
20.23
Polarizability
11.03
Molar Refractivity
26.68
LOG S
-0.69
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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