Molecule

ID:115341

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃O₃S
Molecular Mass
327.35772
Exact Mass
327.06776229
Charge
0
InChI
InChI=1S/C16H13N3O3S/c1-9(20)17-16-19-14-13(23-16)11(15(21)22-2)8-12(18-14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,17,18,19,20)
InChIKey
UYRKXKPDXYSCTF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(nc2c1sc(n2)NC(=O)C)c1ccccc1
Isomeric Smiles
n1c(sc2c1nc(cc2C(=O)OC)c1ccccc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
10.728299
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1793144
LogD (pH = 7.4)
3.1791232
Log P
3.179317
Molar Refractivity
87.6704
Polarizability
34.338882
Polar Surface Area
81.18
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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