Molecule

ID:33301

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₆OS
Molecular Mass
346.45048
Exact Mass
346.15758035
Charge
0
InChI
InChI=1S/C16H22N6OS/c1-4-9-22-15(20-21-16(22)24-10-14(23)19-17)12(3)18-13-7-5-11(2)6-8-13/h4-8,12,18H,1,9-10,17H2,2-3H3,(H,19,23)
InChIKey
YCFRCZKJZMWJHU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1CC=C)C(Nc1ccc(cc1)C)C
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)C(Nc1ccc(cc1)C)C)CC=C
Calculated Properties
JChem
Acid pKa
12.207552
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.5733958
LogD (pH = 7.4)
1.577493
Log P
1.5775516
Molar Refractivity
101.7276
Polarizability
37.12165
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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