Molecule

ID:38329

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉BrN₂O
Molecular Mass
347.24956
Exact Mass
346.06807524
Charge
0
InChI
InChI=1S/C17H19BrN2O/c18-16-12-15(6-7-17(16)21)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2
InChIKey
OKFVRWIPUPOJRW-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1O)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(c(cc(cc1)N1CCN(CC1)Cc1ccccc1)Br)O
Calculated Properties
JChem
Acid pKa
8.981969
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6284082
LogD (pH = 7.4)
3.3819358
Log P
3.7510445
Molar Refractivity
90.753
Polarizability
34.36145
Polar Surface Area
26.71
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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