Molecule

ID:101579

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₆NS
Molecular Mass
273.1981192
Exact Mass
273.00468949
Charge
0
InChI
InChI=1S/C9H5F6NS/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)
InChIKey
OWYYZIVORPIBPZ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
C(c1cc(C(F)(F)F)cc(C(=S)N)c1)(F)(F)F
Calculated Properties
JChem
Acid pKa
11.783829
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.4694529
LogD (pH = 7.4)
3.4694686
Log P
3.4694526
Molar Refractivity
55.0747
Polarizability
19.149399
Polar Surface Area
26.02
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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