Molecule

ID:43859

General Information
Structure
MolImage
Molecular Formula
C₉H₈FN₃OS
Molecular Mass
225.2427232
Exact Mass
225.03721111
Charge
0
InChI
InChI=1S/C9H8FN3OS/c10-6-1-3-7(4-2-6)14-5-8-12-9(11)15-13-8/h1-4H,5H2,(H2,11,12,13)
InChIKey
OOUJJMSUAYGQCS-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)OCc1nsc(n1)N
Isomeric Smiles
n1c(nsc1N)COc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
14.143362
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.234711
LogD (pH = 7.4)
2.2347221
Log P
2.2347224
Molar Refractivity
56.0563
Polarizability
20.287476
Polar Surface Area
61.03
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
Molecule Details
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References
Bioactivity
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