Molecule

ID:76755

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₁₀O₂S
Molecular Mass
372.36518
Exact Mass
372.08654067
Charge
0
InChI
InChI=1S/C13H12N10O2S/c14-10-11(21-25-20-10)23-8(9(19-22-23)12(24)18-15)5-26-13-16-6-3-1-2-4-7(6)17-13/h1-4H,5,15H2,(H2,14,20)(H,16,17)(H,18,24)
InChIKey
XEFKPFFRMVYMQK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1nnn(c1CSc1nc2c([nH]1)cccc2)c1nonc1N
Isomeric Smiles
n1c(n2c(c(nn2)C(=O)NN)CSc2nc3c(cccc3)[nH]2)c(no1)N
Calculated Properties
JChem
Acid pKa
10.337543
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.5292532
LogD (pH = 7.4)
0.5498363
Log P
0.55055195
Molar Refractivity
97.5012
Polarizability
35.325867
Polar Surface Area
179.45
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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