Molecule

ID:100757

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈F₃N₃S
Molecular Mass
377.4265296
Exact Mass
377.11735325
Charge
0
InChI
InChI=1S/C19H18F3N3S/c1-18(2,3)13-9-7-12(8-10-13)16-23-24-17(26)25(16)15-6-4-5-14(11-15)19(20,21)22/h4-11H,1-3H3,(H,24,26)
InChIKey
BKYNVRSVBTXYKH-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1c(S)n(c2cccc(c2)C(F)(F)F)c(n1)c1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
7.604917
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.6395597
LogD (pH = 7.4)
5.4398932
Log P
5.6429
Molar Refractivity
121.4469
Polarizability
38.073906
Polar Surface Area
30.71
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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