Molecule

ID:116800

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FN₃O₂S
Molecular Mass
281.3059832
Exact Mass
281.06342586
Charge
0
InChI
InChI=1S/C12H12FN3O2S/c13-8-1-3-9(4-2-8)15-11(18)6-16-10(7-17)5-14-12(16)19/h1-5,17H,6-7H2,(H,14,19)(H,15,18)
InChIKey
QJPXWKUQBMDISQ-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1CC(=O)Nc1ccc(cc1)F)S
Isomeric Smiles
n1(c(ncc1CO)S)CC(=O)Nc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
7.4518647
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.9779059
LogD (pH = 7.4)
0.80025834
Log P
1.0635475
Molar Refractivity
72.6643
Polarizability
26.87755
Polar Surface Area
67.15
Rotatable Bonds
4
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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