Molecule

ID:84124

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrClN₂OS
Molecular Mass
385.70646
Exact Mass
383.96987376
Charge
0
InChI
InChI=1S/C15H13ClN2OS.BrH/c1-18-14(11-4-6-12(16)7-5-11)10-20-15(18)17-9-13-3-2-8-19-13;/h2-8,10H,9H2,1H3;1H
InChIKey
SDDYUXGRFWNJPB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc([n+]1C)NCc1ccco1.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)NCc1ccco1)C.[Br-]
Calculated Properties
JChem
Acid pKa
15.216782
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.28717422
LogD (pH = 7.4)
-0.28717422
Log P
-0.28717422
Molar Refractivity
93.5911
Polarizability
32.365097
Polar Surface Area
29.05
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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