Molecule

ID:101949

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂F₃N₃S
Molecular Mass
275.2932896
Exact Mass
275.07040306
Charge
0
InChI
InChI=1S/C11H12F3N3S/c12-11(13,14)7-5-8(17-3-1-2-4-17)9(10(15)18)16-6-7/h5-6H,1-4H2,(H2,15,18)
InChIKey
PQEAKIQHXQYIFC-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ncc(cc1N1CCCC1)C(F)(F)F
Isomeric Smiles
c1(c(cc(C(F)(F)F)cn1)N1CCCC1)C(=S)N
Calculated Properties
JChem
Acid pKa
14.010001
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2731915
LogD (pH = 7.4)
2.273618
Log P
2.2736235
Molar Refractivity
68.5417
Polarizability
24.517946
Polar Surface Area
42.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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