Molecule

ID:106940

General Information
Structure
Molecular Formula
C₁₉H₁₃ClIN₅O₂
Molecular Mass
505.69629
Exact Mass
504.98025036
Charge
0
InChI
InChI=1S/C19H13IN5O2.ClH/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;/h1-13H;1H/q+1;/p-1
InChIKey
JORABGDXCIBAFL-UHFFFAOYSA-M
Canonic Smiles
Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1.[Cl-]
Isomeric Smiles
[Cl-].[O-][N+](=O)c1ccc(cc1)n1nc(n[n+]1c1ccc(I)cc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6344259
LogD (pH = 7.4)
3.6344259
Log P
3.6344259
Molar Refractivity
143.986
Polarizability
43.271503
Polar Surface Area
77.73
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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