Molecule

ID:1998

General Information
Structure
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Molecular Formula
C₄H₁₀O₂
Molecular Mass
90.121
Exact Mass
90.06807956
Charge
0
InChI
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
InChIKey
ZNQVEEAIQZEUHB-UHFFFAOYSA-N
Canonic Smiles
OCCOCC
Isomeric Smiles
CCOCCO
Calculated Properties
JChem
LogD (pH = 7.4)
-0.21
LogD (pH = 5.5)
-0.21
Log P
-0.21
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
15.12
Polar Surface Area
29.46
Polarizability
10.27
Molar Refractivity
24.05
LOG S
0.52
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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