Molecule

ID:33280

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₆OS
Molecular Mass
354.42942
Exact Mass
354.12628023
Charge
0
InChI
InChI=1S/C17H18N6OS/c18-20-16(24)12-25-17-22-21-15(11-19-13-7-3-1-4-8-13)23(17)14-9-5-2-6-10-14/h1-10,19H,11-12,18H2,(H,20,24)
InChIKey
KGPOPAALDUPTNS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccccc1
Isomeric Smiles
n1(c(nnc1CNc1ccccc1)SCC(=O)NN)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.225941
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.4577228
LogD (pH = 7.4)
1.4608537
Log P
1.4609
Molar Refractivity
113.1267
Polarizability
38.49925
Polar Surface Area
97.86
Rotatable Bonds
7
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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