Molecule

ID:116931

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂
Molecular Mass
281.19148
Exact Mass
280.05751055
Charge
0
InChI
InChI=1S/C13H17BrN2/c14-12-4-2-1-3-11(12)13-9-16(8-7-15-13)10-5-6-10/h1-4,10,13,15H,5-9H2
InChIKey
OAKZIGUQGQZGLK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1C1NCCN(C1)C1CC1
Isomeric Smiles
N1(C2CC2)CC(c2c(Br)cccc2)NCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.50382453
LogD (pH = 7.4)
2.198994
Log P
2.6727984
Molar Refractivity
69.8603
Polarizability
27.499826
Polar Surface Area
15.27
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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