Molecule

ID:41342

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClF₃N₃OS
Molecular Mass
285.6738896
Exact Mass
284.9950452
Charge
0
InChI
InChI=1S/C8H7ClF3N3OS/c9-5-1-4(8(10,11)12)2-14-7(5)17-3-6(16)15-13/h1-2H,3,13H2,(H,15,16)
InChIKey
DCYVKTXECGLCER-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)SCC(=O)NN)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.161218
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5209029
LogD (pH = 7.4)
1.5226529
Log P
1.5233723
Molar Refractivity
60.2905
Polarizability
22.146772
Polar Surface Area
68.01
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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