Molecule

ID:12027

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀F₃NO₄S
Molecular Mass
237.1974096
Exact Mass
237.02826347
Charge
0
InChI
InChI=1S/C4H9NO.CHF3O3S/c1-3-6-4-2-5-1;2-1(3,4)8(5,6)7/h5H,1-4H2;(H,5,6,7)
InChIKey
OVXDLDSWRLLUJT-UHFFFAOYSA-N
Canonic Smiles
C1COCC[NH2+]1.[O-]S(=O)(=O)C(F)(F)F
Isomeric Smiles
[O-]S(=O)(=O)C(F)(F)F.[NH2+]1CCOCC1
Calculated Properties
JChem
Acid pKa
-3.4301212
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.2283616
LogD (pH = 7.4)
-1.2283617
Log P
1.1480371
Molar Refractivity
15.8602
Polarizability
7.460577
Polar Surface Area
57.2
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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