Molecule

ID:39611

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₃N₅S
Molecular Mass
295.6720096
Exact Mass
294.99062853
Charge
0
InChI
InChI=1S/C8H5ClF3N5S/c9-4-1-3(8(10,11)12)2-14-5(4)18-7-15-6(13)16-17-7/h1-2H,(H3,13,15,16,17)
InChIKey
WLSPTRSAYIHDHS-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1Sc1n[nH]c(n1)N)C(F)(F)F
Isomeric Smiles
n1c(Sc2ncc(cc2Cl)C(F)(F)F)n[nH]c1N
Calculated Properties
JChem
Acid pKa
10.551543
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.171434
LogD (pH = 7.4)
3.1721365
Log P
3.172448
Molar Refractivity
64.6584
Polarizability
22.547644
Polar Surface Area
80.48
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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