Molecule

ID:6732

General Information
Structure
Molecular Formula
C₅H₃F₃N₂OS
Molecular Mass
196.1503296
Exact Mass
195.99181839
Charge
0
InChI
InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChIKey
YZAOETRYQWFEOY-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(S)nc(c1)C(F)(F)F
Isomeric Smiles
n1c(nc(cc1O)C(F)(F)F)S
Calculated Properties
JChem
Acid pKa
7.9778695
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.374931
LogD (pH = 7.4)
2.2787414
Log P
2.3763196
Molar Refractivity
38.5742
Polarizability
13.734756
Polar Surface Area
46.01
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
No Data Available
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Molecule Details
References
Bioactivity
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