Molecule

ID:47906

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀BrN₃
Molecular Mass
346.2648
Exact Mass
345.08405966
Charge
0
InChI
InChI=1S/C17H20BrN3/c18-15-6-7-17(16(19)12-15)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
InChIKey
MFLHASFLNULCAW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
N1(c2c(cc(cc2)Br)N)CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0972127
LogD (pH = 7.4)
2.865026
Log P
3.592709
Molar Refractivity
93.4725
Polarizability
34.875935
Polar Surface Area
32.5
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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