Molecule

ID:115313

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃FN₄O₂S
Molecular Mass
332.3527232
Exact Mass
332.0743249
Charge
0
InChI
InChI=1S/C15H13FN4O2S/c16-10-3-1-9(2-4-10)11-13-12(14(21)19-18-11)17-15(23-13)20-5-7-22-8-6-20/h1-4H,5-8H2,(H,19,21)
InChIKey
ZREPZQVCFAQOKP-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)N1CCOCC1
Isomeric Smiles
c12c(sc(n1)N1CCOCC1)c(n[nH]c2=O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
10.392002
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6303124
LogD (pH = 7.4)
2.6299257
Log P
2.6303174
Molar Refractivity
83.9823
Polarizability
30.656967
Polar Surface Area
66.82
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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