Molecule

ID:100415

General Information
Structure
Molecular Formula
C₁₂H₁₀F₄N₂S
Molecular Mass
290.2798128
Exact Mass
290.05008221
Charge
0
InChI
InChI=1S/C12H10F4N2S/c13-8-3-1-2-7-9(19-5-4-17)6-10(12(14,15)16)18-11(7)8/h1-3,6H,4-5,17H2
InChIKey
ORBZAAFUCWIVQM-UHFFFAOYSA-N
Canonic Smiles
NCCSc1cc(nc2c1cccc2F)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1c(ccc2)F)SCCN)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.12068576
LogD (pH = 7.4)
1.0577552
Log P
3.108849
Molar Refractivity
66.7093
Polarizability
25.929764
Polar Surface Area
38.91
Rotatable Bonds
4
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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