Molecule

ID:95404

General Information
Structure
Molecular Formula
C₁₂H₈ClF₃N₄O₂S₂
Molecular Mass
396.7957296
Exact Mass
395.97292986
Charge
0
InChI
InChI=1S/C12H8ClF3N4O2S2/c13-3-7(21)18-11-19-20-12(24-11)23-4-8(22)17-6-2-1-5(14)9(15)10(6)16/h1-2H,3-4H2,(H,17,22)(H,18,19,21)
InChIKey
IJHGNILHFBPYEY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nnc(s1)SCC(=O)Nc1ccc(c(c1F)F)F
Isomeric Smiles
s1c(nnc1SCC(=O)Nc1c(c(c(cc1)F)F)F)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.220905
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5491126
LogD (pH = 7.4)
2.5484974
Log P
2.5491204
Molar Refractivity
87.8696
Polarizability
31.165493
Polar Surface Area
83.98
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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