Molecule

ID:85345

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄BrCl₃N₂S
Molecular Mass
464.63446
Exact Mass
461.9126645
Charge
0
InChI
InChI=1S/C17H13Cl3N2S.BrH/c1-2-22-16(11-3-5-12(18)6-4-11)10-23-17(22)21-15-8-13(19)7-14(20)9-15;/h3-10H,2H2,1H3;1H
InChIKey
SDQLQSSTRCMPPX-UHFFFAOYSA-N
Canonic Smiles
CC[n+]1c(scc1c1ccc(cc1)Cl)Nc1cc(Cl)cc(c1)Cl.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1cc(cc(c1)Cl)Cl)CC.[Br-]
Calculated Properties
JChem
Acid pKa
8.011848
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4588492
LogD (pH = 7.4)
2.3677688
Log P
2.460151
Molar Refractivity
109.2382
Polarizability
39.244602
Polar Surface Area
15.91
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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