Molecule

ID:115708

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FN₂O₃S
Molecular Mass
280.2748632
Exact Mass
280.03179138
Charge
0
InChI
InChI=1S/C12H9FN2O3S/c13-8-3-1-7(2-4-8)11(18)15-12-14-9(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
InChIKey
RWRXBHULELHWBH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)c1ccc(cc1)F
Isomeric Smiles
c1(NC(=O)c2ccc(cc2)F)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
3.400778
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.48745927
LogD (pH = 7.4)
-0.83139694
Log P
2.5744739
Molar Refractivity
67.4252
Polarizability
24.7859
Polar Surface Area
79.29
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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