Molecule
ID:36130
General Information
Molecular Formula
C₁₅H₁₂F₄N₂OS
Molecular Mass
344.3271928
Exact Mass
344.06064689
Charge
0
InChI
InChI=1S/C15H12F4N2OS/c1-7(23-9-4-2-8(20)3-5-9)15(22)21-14-12(18)10(16)6-11(17)13(14)19/h2-7H,20H2,1H3,(H,21,22)
InChIKey
FPNHKHPLCFNOOU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Sc1ccc(cc1)N)C)Nc1c(F)c(F)cc(c1F)F
Isomeric Smiles
c1(NC(=O)C(Sc2ccc(N)cc2)C)c(c(cc(c1F)F)F)F
Calculated Properties
JChem
Acid pKa
10.0782995
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4959588
LogD (pH = 7.4)
3.5119765
Log P
3.5130603
Molar Refractivity
83.3863
Polarizability
29.750427
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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