Molecule

ID:79221

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrCl₂N₃OS
Molecular Mass
423.15546
Exact Mass
420.94180044
Charge
0
InChI
InChI=1S/C14H14Cl2N3OS.BrH/c1-18(2)9-17-14-19(5-6-21-14)8-13(20)10-3-4-11(15)12(16)7-10;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKey
QYDCVUCBNYMYGF-UHFFFAOYSA-M
Canonic Smiles
CN(/C=N/c1scc[n+]1CC(=O)c1ccc(c(c1)Cl)Cl)C.[Br-]
Isomeric Smiles
[n+]1(c(/N=C/N(C)C)scc1)CC(=O)c1ccc(c(c1)Cl)Cl.[Br-]
Calculated Properties
JChem
Acid pKa
14.037039
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.6860651
LogD (pH = 7.4)
-0.6695683
Log P
-0.6693537
Molar Refractivity
98.941
Polarizability
32.934036
Polar Surface Area
36.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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