Molecule

ID:95877

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁F₃N₄O₂S₂
Molecular Mass
388.3879496
Exact Mass
388.02755227
Charge
0
InChI
InChI=1S/C14H11F3N4O2S2/c1-7-19-12(21-13(20-7)24-2)18-6-8(11(23)14(15,16)17)10(22)9-4-3-5-25-9/h3-6H,1-2H3,(H,18,19,20,21)
InChIKey
XCZVALBXVNFVAX-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N/C=C(\C(=O)C(F)(F)F)/C(=O)c2cccs2)nc(n1)C
Isomeric Smiles
n1c(nc(nc1SC)C)N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1
Calculated Properties
JChem
Acid pKa
9.431215
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
4.2868977
LogD (pH = 7.4)
4.283113
Log P
4.2869964
Molar Refractivity
92.3411
Polarizability
32.38246
Polar Surface Area
84.84
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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