Molecule

ID:85365

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂BrClN₂S
Molecular Mass
401.79198
Exact Mass
400.03755939
Charge
0
InChI
InChI=1S/C17H21ClN2S.BrH/c1-17(2,3)20-15(13-6-8-14(18)9-7-13)11-21-16(20)19-10-12-4-5-12;/h6-9,11-12H,4-5,10H2,1-3H3;1H
InChIKey
JFXPLYFFYYILSA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1csc([n+]1C(C)(C)C)NCC1CC1.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)NCC1CC1)C(C)(C)C.[Br-]
Calculated Properties
JChem
Acid pKa
17.32672
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.7626429
LogD (pH = 7.4)
0.7626429
Log P
0.7626429
Molar Refractivity
102.3352
Polarizability
36.234177
Polar Surface Area
15.91
Rotatable Bonds
5
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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