Molecule

ID:96048

General Information
Structure
Molecular Formula
C₁₄H₂₀FNO₅S
Molecular Mass
333.3757032
Exact Mass
333.10462197
Charge
0
InChI
InChI=1S/C14H20FNO5S/c1-4-5-9(2)13(14(17)18)16-22(19,20)10-6-7-12(21-3)11(15)8-10/h6-9,13,16H,4-5H2,1-3H3,(H,17,18)
InChIKey
RDOPMBCRMYFJOG-UHFFFAOYSA-N
Canonic Smiles
CCCC(C(C(=O)O)NS(=O)(=O)c1ccc(c(c1)F)OC)C
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)OC)F)NC(C(=O)O)C(CCC)C
Calculated Properties
JChem
Acid pKa
3.0600526
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.20378989
LogD (pH = 7.4)
-0.85785556
Log P
2.6113634
Molar Refractivity
78.5683
Polarizability
31.351137
Polar Surface Area
92.7
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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