Molecule

ID:121849

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClFN₂OS
Molecular Mass
294.7318232
Exact Mass
294.00298979
Charge
0
InChI
InChI=1S/C13H8ClFN2OS/c14-5-10-16-12(18)11-9(6-19-13(11)17-10)7-1-3-8(15)4-2-7/h1-4,6H,5H2,(H,16,17,18)
InChIKey
MLWMNCBZZIJMOU-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)F
Isomeric Smiles
c12c(nc([nH]c1=O)CCl)scc2c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
9.195079
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0470643
LogD (pH = 7.4)
3.0410414
Log P
3.0471494
Molar Refractivity
73.7614
Polarizability
27.986586
Polar Surface Area
41.46
Rotatable Bonds
2
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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