Molecule

ID:48628

General Information
Structure
Molecular Formula
C₁₇H₂₀BrN₃
Molecular Mass
346.2648
Exact Mass
345.08405966
Charge
0
InChI
InChI=1S/C17H20BrN3/c1-14-11-16(18)12-19-17(14)21-9-7-20(8-10-21)13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3
InChIKey
FBUUQLORYBONSB-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(ncc(cc1C)Br)N1CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.105131
LogD (pH = 7.4)
3.8243225
Log P
4.3118415
Molar Refractivity
91.9699
Polarizability
34.613636
Polar Surface Area
19.37
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
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Molecule Details
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References
Bioactivity
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