Molecule

ID:45075

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃F₃N₄S
Molecular Mass
278.2972296
Exact Mass
278.0813021
Charge
0
InChI
InChI=1S/C10H13F3N4S/c1-18-9-15-7(10(11,12)13)6-8(16-9)17-4-2-14-3-5-17/h6,14H,2-5H2,1H3
InChIKey
RFHKRABBZUBJAT-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(cc(n1)C(F)(F)F)N1CCNCC1
Isomeric Smiles
n1c(cc(C(F)(F)F)nc1SC)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.15403052
LogD (pH = 7.4)
1.4316794
Log P
2.7870104
Molar Refractivity
66.5264
Polarizability
23.955494
Polar Surface Area
41.05
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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