Molecule

ID:33305

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₆OS
Molecular Mass
342.41872
Exact Mass
342.12628023
Charge
0
InChI
InChI=1S/C16H18N6OS/c1-22-14(20-21-16(22)24-10-15(23)19-17)9-18-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,18H,9-10,17H2,1H3,(H,19,23)
InChIKey
YVUMQIKNUFLRLN-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1C)CNc1cccc2c1cccc2
Isomeric Smiles
n1(c(nnc1CNc1c2c(ccc1)cccc2)SCC(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.063785
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.7508809
LogD (pH = 7.4)
0.75355
Log P
0.7535929
Molar Refractivity
99.48
Polarizability
37.48671
Polar Surface Area
97.86
Rotatable Bonds
6
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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