Molecule
ID:71254
General Information
Molecular Formula
C₁₃H₁₂BrN
Molecular Mass
262.14508
Exact Mass
261.01531139
Charge
0
InChI
InChI=1S/C13H12BrN/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKey
AZLKZLKCCRFAAE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)NCc1ccccc1
Isomeric Smiles
N(c1ccc(Br)cc1)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.931563
LogD (pH = 7.4)
3.939152
Log P
3.9392498
Molar Refractivity
68.4872
Polarizability
25.572495
Polar Surface Area
12.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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