Molecule

ID:116705

General Information
Structure
Molecular Formula
C₁₇H₁₃F₃N₂OS
Molecular Mass
350.3581296
Exact Mass
350.07006871
Charge
0
InChI
InChI=1S/C17H13F3N2OS/c1-11-2-4-12(5-3-11)15-10-21-16(24)22(15)13-6-8-14(9-7-13)23-17(18,19)20/h2-10H,1H3,(H,21,24)
InChIKey
QFKULERNDJPFJG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1cnc(n1c1ccc(cc1)OC(F)(F)F)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)C)c1ccc(OC(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
7.5525894
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.7836924
LogD (pH = 7.4)
5.630894
Log P
5.855
Molar Refractivity
94.6147
Polarizability
34.79252
Polar Surface Area
27.05
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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