Molecule

ID:96684

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈ClF₃N₄OS
Molecular Mass
372.7527296
Exact Mass
372.00594424
Charge
0
InChI
InChI=1S/C14H8ClF3N4OS/c15-11-10(22-5-6-24-13(22)20-11)7-19-21-12(23)8-1-3-9(4-2-8)14(16,17)18/h1-7H,(H,21,23)
InChIKey
CMXHPFTWLPTILK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)N/N=C/c1c(Cl)nc2n1ccs2
Isomeric Smiles
n1c2n(ccs2)c(c1Cl)/C=N/NC(=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.3697815
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5764687
LogD (pH = 7.4)
3.576068
Log P
3.5765
Molar Refractivity
97.4072
Polarizability
30.317133
Polar Surface Area
58.76
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
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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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