Molecule

ID:85375

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁BrN₂S
Molecular Mass
305.27754
Exact Mass
304.06088168
Charge
0
InChI
InChI=1S/C12H20N2S.BrH/c1-12(2,3)10-8-15-11(14(10)4)13-7-9-5-6-9;/h8-9H,5-7H2,1-4H3;1H
InChIKey
IFHXZTITDBQMIA-UHFFFAOYSA-N
Canonic Smiles
CC(c1csc([n+]1C)NCC1CC1)(C)C.[Br-]
Isomeric Smiles
[n+]1(c(scc1C(C)(C)C)NCC1CC1)C.[Br-]
Calculated Properties
JChem
Acid pKa
17.817564
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.99753046
LogD (pH = 7.4)
-0.99753046
Log P
-0.99753046
Molar Refractivity
77.2545
Polarizability
25.165525
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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