Molecule

ID:96315

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈BrCl₂FN₂S
Molecular Mass
476.2330232
Exact Mass
473.97351517
Charge
0
InChI
InChI=1S/C19H17Cl2FN2S.BrH/c1-12(2)10-24-18(13-3-5-14(20)6-4-13)11-25-19(24)23-15-7-8-17(22)16(21)9-15;/h3-9,11-12H,10H2,1-2H3;1H
InChIKey
WJDBHICHVALLCN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc([n+]1CC(C)C)Nc1ccc(c(c1)Cl)F.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1cc(c(cc1)F)Cl)CC(C)C.[Br-]
Calculated Properties
JChem
Acid pKa
8.573867
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8859463
LogD (pH = 7.4)
2.8588464
Log P
2.8863034
Molar Refractivity
113.6454
Polarizability
40.740475
Polar Surface Area
15.91
Rotatable Bonds
5
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
No Data Available
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Molecule Details
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References
Bioactivity
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