Molecule

ID:117424

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁FN₂O₃S
Molecular Mass
294.3014432
Exact Mass
294.04744144
Charge
0
InChI
InChI=1S/C13H11FN2O3S/c14-9-3-1-8(2-4-9)7-20-13-15-10(6-12(18)19)5-11(17)16-13/h1-5H,6-7H2,(H,18,19)(H,15,16,17)
InChIKey
NGGRIVCTAKRVCU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(=O)[nH]c(n1)SCc1ccc(cc1)F
Isomeric Smiles
[nH]1c(nc(cc1=O)CC(=O)O)SCc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
3.7340324
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.42256033
LogD (pH = 7.4)
-1.1031157
Log P
2.1884947
Molar Refractivity
74.0017
Polarizability
27.557076
Polar Surface Area
78.76
Rotatable Bonds
5
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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