Molecule

ID:95876

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃F₃N₄O₂S₂
Molecular Mass
414.4252296
Exact Mass
414.04320234
Charge
0
InChI
InChI=1S/C16H13F3N4O2S2/c1-26-15-22-13(8-4-5-8)21-14(23-15)20-7-9(12(25)16(17,18)19)11(24)10-3-2-6-27-10/h2-3,6-8H,4-5H2,1H3,(H,20,21,22,23)
InChIKey
TYWXRRJYGUKJBY-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N/C=C(\C(=O)C(F)(F)F)/C(=O)c2cccs2)nc(n1)C1CC1
Isomeric Smiles
n1c(nc(nc1N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1)SC)C1CC1
Calculated Properties
JChem
Acid pKa
9.422797
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
5.00211
LogD (pH = 7.4)
4.9982347
Log P
5.0021935
Molar Refractivity
99.7403
Polarizability
35.29731
Polar Surface Area
84.84
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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