Molecule

ID:85382

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅BrN₄O₃S₂
Molecular Mass
501.4608
Exact Mass
500.05514468
Charge
0
InChI
InChI=1S/C19H24N4O3S2.BrH/c1-6-23-16(19(3,4)5)12-27-18(23)20-14-7-9-15(10-8-14)28(24,25)22-17-11-13(2)26-21-17;/h7-12H,6H2,1-5H3,(H,21,22);1H
InChIKey
YRKIZFUTQSJBRT-UHFFFAOYSA-N
Canonic Smiles
CC[n+]1c(scc1C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C.[Br-]
Isomeric Smiles
[n+]1(c(scc1C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C)CC.[Br-]
Calculated Properties
JChem
Acid pKa
7.2654686
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.18520223
LogD (pH = 7.4)
-0.15744369
Log P
0.1920774
Molar Refractivity
122.0909
Polarizability
42.63009
Polar Surface Area
88.11
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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