Molecule

ID:116926

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉BrN₂
Molecular Mass
331.25016
Exact Mass
330.07316062
Charge
0
InChI
InChI=1S/C17H19BrN2/c18-16-8-6-15(7-9-16)17-13-20(11-10-19-17)12-14-4-2-1-3-5-14/h1-9,17,19H,10-13H2
InChIKey
NEGQWSXHJXAZCW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C1NCCN(C1)Cc1ccccc1
Isomeric Smiles
N1(CC(NCC1)c1ccc(cc1)Br)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6801565
LogD (pH = 7.4)
2.25424
Log P
3.9317071
Molar Refractivity
87.2617
Polarizability
34.099876
Polar Surface Area
15.27
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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