Molecule

ID:85389

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇BrCl₂N₂O₂S
Molecular Mass
488.22548
Exact Mass
485.95711615
Charge
0
InChI
InChI=1S/C19H16Cl2N2O2S.BrH/c20-14-5-3-13(4-6-14)17-12-26-19(23(17)11-1-2-18(24)25)22-16-9-7-15(21)8-10-16;/h3-10,12H,1-2,11H2,(H,24,25);1H
InChIKey
CDGLBGUTLVQVSR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC[n+]1c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)Cl.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)Cl)CCCC(=O)O.[Br-]
Calculated Properties
JChem
Acid pKa
4.153615
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1585476
LogD (pH = 7.4)
0.036507417
Log P
1.5029556
Molar Refractivity
115.2238
Polarizability
41.657055
Polar Surface Area
53.21
Rotatable Bonds
7
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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