Molecule

ID:84049

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅Br₂ClN₂S
Molecular Mass
474.6404
Exact Mass
471.90112117
Charge
0
InChI
InChI=1S/C17H14BrClN2S.BrH/c1-11-9-13(18)5-8-15(11)20-17-21(2)16(10-22-17)12-3-6-14(19)7-4-12;/h3-10H,1-2H3;1H
InChIKey
VJEMNXXAXQICNS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc([n+]1C)Nc1ccc(cc1C)Br.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1C)Br)C.[Br-]
Calculated Properties
JChem
Acid pKa
9.1447115
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1773317
LogD (pH = 7.4)
2.1698706
Log P
2.1774278
Molar Refractivity
107.544
Polarizability
38.12567
Polar Surface Area
15.91
Rotatable Bonds
3
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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