Molecule

ID:97452

General Information
Structure
Molecular Formula
C₅H₃F₃N₂O₂S
Molecular Mass
212.1497296
Exact Mass
211.98673301
Charge
0
InChI
InChI=1S/C5H3F3N2O2S/c6-5(7,8)2-1(3(11)12)13-4(9)10-2/h(H2,9,10)(H,11,12)
InChIKey
NGMYYADEHCNLGO-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)C(F)(F)F)C(=O)O
Isomeric Smiles
s1c(c(C(F)(F)F)nc1N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9238806
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.042271223
LogD (pH = 7.4)
-1.660365
Log P
1.5410838
Molar Refractivity
38.0821
Polarizability
13.487384
Polar Surface Area
76.21
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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