Molecule

ID:62110

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BrN₂S
Molecular Mass
303.26166
Exact Mass
302.04523162
Charge
0
InChI
InChI=1S/C12H19BrN2S/c1-8(2)15-6-4-10(5-7-15)12-14-9(3)11(13)16-12/h8,10H,4-7H2,1-3H3
InChIKey
FZQTUJIJNLAQSV-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCC(CC1)c1nc(c(s1)Br)C)C
Isomeric Smiles
s1c(nc(c1Br)C)C1CCN(CC1)C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.06647511
LogD (pH = 7.4)
1.776234
Log P
3.0812309
Molar Refractivity
71.975
Polarizability
28.137514
Polar Surface Area
16.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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