Molecule

ID:85363

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄BrClN₂S
Molecular Mass
403.80786
Exact Mass
402.05320946
Charge
0
InChI
InChI=1S/C17H23ClN2S.BrH/c1-16(2,3)14-11-21-15(20(14)17(4,5)6)19-13-10-8-7-9-12(13)18;/h7-11H,1-6H3;1H
InChIKey
VUADBHAWUHLKPG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Nc1scc([n+]1C(C)(C)C)C(C)(C)C.[Br-]
Isomeric Smiles
[n+]1(c(scc1C(C)(C)C)Nc1ccccc1Cl)C(C)(C)C.[Br-]
Calculated Properties
JChem
Acid pKa
7.288861
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8402117
LogD (pH = 7.4)
1.5004015
Log P
1.8470442
Molar Refractivity
102.2153
Polarizability
35.514587
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
No Data Available
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Molecule Details
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References
Bioactivity
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