Molecule

ID:33233

General Information
Structure
Molecular Formula
C₁₇H₁₇IN₆OS
Molecular Mass
480.32595
Exact Mass
480.02292819
Charge
0
InChI
InChI=1S/C17H17IN6OS/c18-12-6-8-13(9-7-12)20-10-15-22-23-17(26-11-16(25)21-19)24(15)14-4-2-1-3-5-14/h1-9,20H,10-11,19H2,(H,21,25)
InChIKey
YUEDRWLZFRISSL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccc(cc1)I
Isomeric Smiles
n1(c(nnc1CNc1ccc(I)cc1)SCC(=O)NN)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.204146
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.448543
LogD (pH = 7.4)
2.451456
Log P
2.4515
Molar Refractivity
126.4892
Polarizability
43.560772
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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