Molecule

ID:95805

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂OS
Molecular Mass
320.7179296
Exact Mass
319.99979623
Charge
0
InChI
InChI=1S/C12H8ClF3N2OS/c13-9-5-8(12(14,15)16)6-17-10(9)7-20-11-3-1-2-4-18(11)19/h1-6H,7H2
InChIKey
VNAAHECNBDKNBJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1CSc1cccc[n+]1[O-])C(F)(F)F
Isomeric Smiles
[n+]1(ccccc1SCc1c(cc(cn1)C(F)(F)F)Cl)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4893057
LogD (pH = 7.4)
2.489343
Log P
2.4893434
Molar Refractivity
72.4309
Polarizability
26.646412
Polar Surface Area
38.35
Rotatable Bonds
4
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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