Molecule

ID:100414

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClF₃N₂S
Molecular Mass
306.7344096
Exact Mass
306.02053167
Charge
0
InChI
InChI=1S/C12H10ClF3N2S/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
IRQZFVIYTYIYIR-UHFFFAOYSA-N
Canonic Smiles
NCCSc1cc(nc2c1cccc2Cl)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1c(ccc2)Cl)SCCN)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5821037
LogD (pH = 7.4)
1.5197797
Log P
3.5701919
Molar Refractivity
71.2977
Polarizability
28.112059
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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