Molecule

ID:96185

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃F₃N₄OS
Molecular Mass
354.3501296
Exact Mass
354.07621672
Charge
0
InChI
InChI=1S/C15H13F3N4OS/c16-15(17,18)11-3-1-2-4-12(11)20-14(24)22-21-13(23)9-5-7-10(19)8-6-9/h1-8H,19H2,(H,21,23)(H2,20,22,24)
InChIKey
WADBHHUTENKQDD-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccc1C(F)(F)F)NNC(=O)c1ccc(cc1)N
Isomeric Smiles
N(c1c(cccc1)C(F)(F)F)C(=S)NNC(=O)c1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
7.7019873
H Acceptors
2
H Donor
4
LogD (pH = 5.5)
3.0760887
LogD (pH = 7.4)
2.915791
Log P
3.0809278
Molar Refractivity
91.7991
Polarizability
32.50865
Polar Surface Area
79.18
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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