Molecule

ID:74389

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂O₂
Molecular Mass
104.14758
Exact Mass
104.08372962
Charge
0
InChI
InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
InChIKey
XHMWPVBQGARKQM-UHFFFAOYSA-N
Canonic Smiles
OCCCOCC
Isomeric Smiles
OCCCOCC
Calculated Properties
JChem
LogD (pH = 7.4)
-0.15
LogD (pH = 5.5)
-0.15
Log P
-0.15
Rotatable Bonds
4
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
15.90
Polar Surface Area
29.46
Polarizability
12.32
Molar Refractivity
28.92
LOG S
0.35
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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