Molecule

ID:20588

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇BrN₂O
Molecular Mass
321.21228
Exact Mass
320.05242517
Charge
0
InChI
InChI=1S/C15H17BrN2O/c1-18(13-5-3-2-4-6-13)9-10-19-15-8-7-12(16)11-14(15)17/h2-8,11H,9-10,17H2,1H3
InChIKey
BGYWPZANGLPITE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)OCCN(c1ccccc1)C
Isomeric Smiles
c1(cc(ccc1OCCN(c1ccccc1)C)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6558936
LogD (pH = 7.4)
3.6650484
Log P
3.665166
Molar Refractivity
83.362
Polarizability
31.109476
Polar Surface Area
38.49
Rotatable Bonds
5
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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