Molecule

ID:60455

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₅OS
Molecular Mass
291.37198
Exact Mass
291.11538119
Charge
0
InChI
InChI=1S/C13H17N5OS/c1-3-18-12(10-6-4-5-9(2)7-10)16-17-13(18)20-8-11(19)15-14/h4-7H,3,8,14H2,1-2H3,(H,15,19)
InChIKey
BOZXWOXLYCBATQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1CC)c1cccc(c1)C
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)c1cc(ccc1)C)CC
Calculated Properties
JChem
Acid pKa
12.330444
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.386217
LogD (pH = 7.4)
1.388662
Log P
1.3886981
Molar Refractivity
93.7878
Polarizability
31.289099
Polar Surface Area
85.83
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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