Molecule

ID:40574

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃N₃O₂S
Molecular Mass
277.2230496
Exact Mass
277.01328211
Charge
0
InChI
InChI=1S/C9H6F3N3O2S/c1-4-2-6(9(10,11)12)15(14-4)8-13-5(3-18-8)7(16)17/h2-3H,1H3,(H,16,17)
InChIKey
FIHDHYCDPQIHTA-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C(F)(F)F)c1scc(n1)C(=O)O
Isomeric Smiles
c1(nn(c(c1)C(F)(F)F)c1nc(cs1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1801114
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.0640235
LogD (pH = 7.4)
-1.0767381
Log P
2.1636493
Molar Refractivity
56.4283
Polarizability
20.27973
Polar Surface Area
68.01
Rotatable Bonds
3
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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