Molecule

ID:55885

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₄O₄S
Molecular Mass
344.34518
Exact Mass
344.05792588
Charge
0
InChI
InChI=1S/C15H12N4O4S/c1-8-11-13(24-12(8)15(22)23)17-7-19(14(11)21)6-10(20)18-9-4-2-3-5-16-9/h2-5,7H,6H2,1H3,(H,22,23)(H,16,18,20)
InChIKey
ZUEVWBKIFZSCPR-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1cnc2c(c1=O)c(C)c(s2)C(=O)O)Nc1ccccn1
Isomeric Smiles
c12c(sc(c1C)C(=O)O)ncn(c2=O)CC(=O)Nc1ncccc1
Calculated Properties
JChem
Acid pKa
3.092667
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.7997815
LogD (pH = 7.4)
-1.9575992
Log P
0.33720708
Molar Refractivity
88.6618
Polarizability
31.541094
Polar Surface Area
111.96
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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