Molecule

ID:31979

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀FNO₅S
Molecular Mass
263.2428032
Exact Mass
263.02637165
Charge
0
InChI
InChI=1S/C9H10FNO5S/c1-16-8-3-2-6(4-7(8)10)17(14,15)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)
InChIKey
KLJMFTBVZNPQAL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1F)S(=O)(=O)NCC(=O)O
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)OC)F)NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.4899604
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.629782
LogD (pH = 7.4)
-3.2479432
Log P
0.26596662
Molar Refractivity
55.8768
Polarizability
22.292765
Polar Surface Area
92.7
Rotatable Bonds
4
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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