Molecule

ID:96422

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆F₆N₂O₂S
Molecular Mass
356.2436592
Exact Mass
356.00541776
Charge
0
InChI
InChI=1S/C12H6F6N2O2S/c1-5-8(9(22-20-5)12(16,17)18)10(21)23-7-3-2-6(4-19-7)11(13,14)15/h2-4H,1H3
InChIKey
PPFARRACBZZCQL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(C)noc1C(F)(F)F)Sc1ccc(cn1)C(F)(F)F
Isomeric Smiles
o1c(c(C(=O)Sc2ncc(cc2)C(F)(F)F)c(n1)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6556137
LogD (pH = 7.4)
3.657609
Log P
3.6576345
Molar Refractivity
70.3192
Polarizability
24.712719
Polar Surface Area
55.99
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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