Molecule

ID:33237

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉IN₆OS
Molecular Mass
494.35253
Exact Mass
494.03857826
Charge
0
InChI
InChI=1S/C18H19IN6OS/c1-12-9-13(19)7-8-15(12)21-10-16-23-24-18(27-11-17(26)22-20)25(16)14-5-3-2-4-6-14/h2-9,21H,10-11,20H2,1H3,(H,22,26)
InChIKey
MCBAMMANPHUXAZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccc(cc1C)I
Isomeric Smiles
n1(c(nnc1CNc1c(cc(cc1)I)C)SCC(=O)NN)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.210536
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.9157975
LogD (pH = 7.4)
2.9186568
Log P
2.9187
Molar Refractivity
131.5304
Polarizability
45.3135
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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