Molecule

ID:48662

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrN₂
Molecular Mass
269.18078
Exact Mass
268.05751055
Charge
0
InChI
InChI=1S/C12H17BrN2/c1-15(11-5-3-2-4-6-11)12-8-7-10(13)9-14-12/h7-9,11H,2-6H2,1H3
InChIKey
KUXLHBACHKOIHP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N(C1CCCCC1)C
Isomeric Smiles
c1(ncc(cc1)Br)N(C1CCCCC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9697876
LogD (pH = 7.4)
4.025338
Log P
4.026098
Molar Refractivity
67.2802
Polarizability
25.465595
Polar Surface Area
16.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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