Molecule

ID:84039

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂BrCl₃N₂S
Molecular Mass
450.60788
Exact Mass
447.89701443
Charge
0
InChI
InChI=1S/C16H11Cl3N2S.BrH/c1-21-15(10-2-4-11(17)5-3-10)9-22-16(21)20-12-6-7-13(18)14(19)8-12;/h2-9H,1H3;1H
InChIKey
PNEXPPGTNCEVAL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc([n+]1C)Nc1ccc(c(c1)Cl)Cl.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(c(c1)Cl)Cl)C.[Br-]
Calculated Properties
JChem
Acid pKa
8.429093
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1028445
LogD (pH = 7.4)
2.065508
Log P
2.103343
Molar Refractivity
104.4896
Polarizability
37.425575
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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