Molecule

ID:128982

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉BrN₂OS
Molecular Mass
367.30386
Exact Mass
366.04014624
Charge
0
InChI
InChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H
InChIKey
HAGVCKULCLQGRF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(=O)CN1[C+](N)SC2=C1CCCC2.[Br-]
Isomeric Smiles
[Br-].Cc1ccc(cc1)C(=O)CN1[C+](N)SC2=C1CCCC2
Calculated Properties
JChem
Acid pKa
-10.419365
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.580931
LogD (pH = 7.4)
-0.580931
Log P
-0.580931
Molar Refractivity
93.6704
Polarizability
31.00082
Polar Surface Area
48.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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