Molecule

ID:57730

General Information
Structure
Molecular Formula
C₈H₆FN₃S
Molecular Mass
195.2167432
Exact Mass
195.02664643
Charge
0
InChI
InChI=1S/C8H6FN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
AEONTSBVCLDDLE-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)c1nnc([nH]1)S
Isomeric Smiles
[nH]1c(nnc1S)c1cc(F)ccc1
Calculated Properties
JChem
Acid pKa
7.3264093
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8329985
LogD (pH = 7.4)
1.4662151
Log P
1.8392535
Molar Refractivity
62.0301
Polarizability
19.271124
Polar Surface Area
41.57
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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