Molecule

ID:52177

General Information
Structure
MolImage
Molecular Formula
C₇H₃F₅N₂S
Molecular Mass
242.169136
Exact Mass
241.99371021
Charge
0
InChI
InChI=1S/C7H3F5N2S/c8-1-2(9)4(11)6(14-7(13)15)5(12)3(1)10/h(H3,13,14,15)
InChIKey
YKRHDLIKBWNPJI-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
N(C(=S)N)c1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
Acid pKa
8.740657
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.4805522
LogD (pH = 7.4)
2.4623938
Log P
2.48079
Molar Refractivity
48.6706
Polarizability
16.8683
Polar Surface Area
38.05
Rotatable Bonds
1
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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