Molecule

ID:117646

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃N₃OS
Molecular Mass
303.3033896
Exact Mass
303.06531768
Charge
0
InChI
InChI=1S/C12H12F3N3OS/c13-12(14,15)19-8-1-2-9-10(7-8)20-11(17-9)18-5-3-16-4-6-18/h1-2,7,16H,3-6H2
InChIKey
IFWQLRCODRPXKE-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc2c(c1)sc(n2)N1CCNCC1)(F)F
Isomeric Smiles
c1(nc2c(s1)cc(OC(F)(F)F)cc2)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.89577496
LogD (pH = 7.4)
2.5110056
Log P
3.8009489
Molar Refractivity
64.8563
Polarizability
26.741978
Polar Surface Area
37.39
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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