Molecule

ID:33294

General Information
Structure
Molecular Formula
C₁₅H₂₀N₆OS
Molecular Mass
332.4239
Exact Mass
332.14193029
Charge
0
InChI
InChI=1S/C15H20N6OS/c1-3-8-21-13(9-17-12-6-4-11(2)5-7-12)19-20-15(21)23-10-14(22)18-16/h3-7,17H,1,8-10,16H2,2H3,(H,18,22)
InChIKey
OXQMSHSBHHRUCU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1CC=C)CNc1ccc(cc1)C
Isomeric Smiles
n1(c(nnc1CNc1ccc(cc1)C)SCC(=O)NN)CC=C
Calculated Properties
JChem
Acid pKa
12.129884
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.0042957
LogD (pH = 7.4)
1.0087233
Log P
1.0087874
Molar Refractivity
97.2337
Polarizability
35.28314
Polar Surface Area
97.86
Rotatable Bonds
8
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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