Molecule

ID:93726

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅F₆NS
Molecular Mass
297.2195192
Exact Mass
297.00468949
Charge
0
InChI
InChI=1S/C11H5F6NS/c12-10(13,14)5-3-6(11(15,16)17)9-7(4-5)18-2-1-8(9)19/h1-4H,(H,18,19)
InChIKey
JUZFQQKELJLGFV-UHFFFAOYSA-N
Canonic Smiles
Sc1ccnc2c1c(cc(c2)C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1ccc(c2c(cc(cc12)C(F)(F)F)C(F)(F)F)S
Calculated Properties
JChem
Acid pKa
4.756912
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2443695
LogD (pH = 7.4)
2.578029
Log P
3.9798045
Molar Refractivity
59.9365
Polarizability
22.387964
Polar Surface Area
12.89
Rotatable Bonds
2
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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