Molecule

ID:76791

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₈O₃S
Molecular Mass
376.39364
Exact Mass
376.10660741
Charge
0
InChI
InChI=1S/C14H16N8O3S/c1-4-24-13(23)10-9(6-26-14-16-7(2)5-8(3)17-14)22(21-18-10)12-11(15)19-25-20-12/h5H,4,6H2,1-3H3,(H2,15,19)
InChIKey
CRXUZWSRQRRNPK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnn(c1CSc1nc(C)cc(n1)C)c1nonc1N
Isomeric Smiles
n1c(n2c(c(C(=O)OCC)nn2)CSc2nc(cc(n2)C)C)c(no1)N
Calculated Properties
JChem
Acid pKa
12.604864
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
1.200106
LogD (pH = 7.4)
1.204126
Log P
1.2041801
Molar Refractivity
98.1221
Polarizability
34.8519
Polar Surface Area
147.73
Rotatable Bonds
7
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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