Molecule

ID:84123

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈BrClN₂S
Molecular Mass
409.77092
Exact Mass
408.00625927
Charge
0
InChI
InChI=1S/C18H17ClN2S.BrH/c1-12-5-4-6-13(2)17(12)20-18-21(3)16(11-22-18)14-7-9-15(19)10-8-14;/h4-11H,1-3H3;1H
InChIKey
PJWCBCCGUWIMIX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc([n+]1C)Nc1c(C)cccc1C.[Br-]
Isomeric Smiles
[n+]1(c(Nc2c(cccc2C)C)scc1c1ccc(cc1)Cl)C.[Br-]
Calculated Properties
JChem
Acid pKa
9.537151
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9220575
LogD (pH = 7.4)
1.9190185
Log P
1.9220965
Molar Refractivity
104.9624
Polarizability
37.20258
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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