Molecule
ID:74133
General Information
Molecular Formula
C₁₃H₁₇N₅O₃S
Molecular Mass
323.37078
Exact Mass
323.10521043
Charge
0
InChI
InChI=1S/C13H17N5O3S/c1-7(2)17-4-9(11-15-8(3)6-22-11)12(20)18(13(17)21)5-10(19)16-14/h4,6-7H,5,14H2,1-3H3,(H,16,19)
InChIKey
IXFMMRAIEJMDDU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cn1c(=O)c(cn(c1=O)C(C)C)c1scc(n1)C
Isomeric Smiles
n1c(c2cn(C(C)C)c(=O)n(c2=O)CC(=O)NN)scc1C
Calculated Properties
JChem
Acid pKa
12.01171
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.4251423
LogD (pH = 7.4)
-0.42421675
Log P
-0.42419526
Molar Refractivity
81.0502
Polarizability
30.73715
Polar Surface Area
108.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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