Molecule

ID:98628

General Information
Structure
Molecular Formula
C₉H₅F₅N₂S
Molecular Mass
268.206416
Exact Mass
268.00936027
Charge
0
InChI
InChI=1S/C9H5F5N2S/c10-8(11,12)9(13,14)17-7-3-1-2-6(16)5(7)4-15/h1-3H,16H2
InChIKey
JGAFJAONZGYXNZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1N)SC(C(F)(F)F)(F)F
Isomeric Smiles
Nc1cccc(c1C#N)SC(C(F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.661581
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0470343
LogD (pH = 7.4)
3.0470762
Log P
3.047077
Molar Refractivity
55.4545
Polarizability
19.23667
Polar Surface Area
49.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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