Molecule

ID:60462

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁IN₆OS
Molecular Mass
508.37911
Exact Mass
508.05422832
Charge
0
InChI
InChI=1S/C19H21IN6OS/c1-12-10-14(20)8-9-16(12)22-11-17-24-25-19(28-13(2)18(27)23-21)26(17)15-6-4-3-5-7-15/h3-10,13,22H,11,21H2,1-2H3,(H,23,27)
InChIKey
QQEDQYMPJLKKDZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Sc1nnc(n1c1ccccc1)CNc1ccc(cc1C)I)C
Isomeric Smiles
c1(n(c(nn1)CNc1c(cc(cc1)I)C)c1ccccc1)SC(C(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.234196
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.4533322
LogD (pH = 7.4)
3.4561577
Log P
3.4562
Molar Refractivity
136.0243
Polarizability
47.14062
Polar Surface Area
97.86
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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