Molecule

ID:74445

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂O
Molecular Mass
88.14818
Exact Mass
88.088815
Charge
0
InChI
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3
InChIKey
AQIXEPGDORPWBJ-UHFFFAOYSA-N
Canonic Smiles
CCC(CC)O
Isomeric Smiles
OC(CC)CC
Calculated Properties
JChem
LogD (pH = 7.4)
1.30
LogD (pH = 5.5)
1.30
Log P
1.30
Rotatable Bonds
2
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-1.41
Polar Surface Area
20.23
Polarizability
10.95
Molar Refractivity
26.48
LOG S
-0.47
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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