Molecule

ID:16051

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClF₃N₃OS
Molecular Mass
245.6100296
Exact Mass
244.96374507
Charge
0
InChI
InChI=1S/C5H3ClF3N3OS/c6-1-2(13)10-4-12-11-3(14-4)5(7,8)9/h1H2,(H,10,12,13)
InChIKey
IRJUPVZWCCPWBT-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nnc(s1)C(F)(F)F
Isomeric Smiles
n1nc(sc1C(F)(F)F)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.16363
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4629805
LogD (pH = 7.4)
1.462279
Log P
1.4629894
Molar Refractivity
45.9296
Polarizability
15.915684
Polar Surface Area
54.88
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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