Molecule

ID:83115

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉BrN₂S
Molecular Mass
423.36866
Exact Mass
422.04523162
Charge
0
InChI
InChI=1S/C22H18N2S.BrH/c1-17-12-14-18(15-13-17)21-16-25-22(23-19-8-4-2-5-9-19)24(21)20-10-6-3-7-11-20;/h2-16H,1H3;1H
InChIKey
SLKAJTNZSRWZAQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1csc([n+]1c1ccccc1)Nc1ccccc1.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)C)Nc1ccccc1)c1ccccc1.[Br-]
Calculated Properties
JChem
Acid pKa
9.328982
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8462417
LogD (pH = 7.4)
3.9735718
Log P
3.8443289
Molar Refractivity
125.2133
Polarizability
42.15779
Polar Surface Area
15.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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