Molecule
ID:100693
General Information
Molecular Formula
C₁₇H₁₉F₃N₂OS
Molecular Mass
356.4057696
Exact Mass
356.1170189
Charge
0
InChI
InChI=1S/C17H19F3N2OS/c1-16(2,3)12-7-5-11(6-8-12)10-24-15-13(9-23)14(17(18,19)20)21-22(15)4/h5-9H,10H2,1-4H3
InChIKey
NZQDHMCRZUUAGT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(SCc2ccc(cc2)C(C)(C)C)n(nc1C(F)(F)F)C
Isomeric Smiles
n1c(C(F)(F)F)c(c(n1C)SCc1ccc(cc1)C(C)(C)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.260566
LogD (pH = 7.4)
5.2605667
Log P
5.2605667
Molar Refractivity
102.487
Polarizability
33.623875
Polar Surface Area
34.89
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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