Molecule

ID:44044

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₃S
Molecular Mass
268.2129896
Exact Mass
268.01294775
Charge
0
InChI
InChI=1S/C8H7F3N2O3S/c1-16-5-3(6(14)15)4(8(9,10)11)12-7(13-5)17-2/h1-2H3,(H,14,15)
InChIKey
VCTUUTHJXNTUKY-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(OC)c(c(n1)C(F)(F)F)C(=O)O
Isomeric Smiles
c1(c(C(F)(F)F)nc(nc1OC)SC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.418873
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6006088
LogD (pH = 7.4)
-0.15857683
Log P
2.7148066
Molar Refractivity
55.0618
Polarizability
19.901949
Polar Surface Area
72.31
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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