Molecule

ID:20565

General Information
Structure
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c13-10-5-6-12(11(14)7-10)15-8-9-3-1-2-4-9/h5-7,9H,1-4,8,14H2
InChIKey
IKMANBQIHLPYDR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)OCC1CCCC1
Isomeric Smiles
c1(cc(ccc1OCC1CCCC1)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4186702
LogD (pH = 7.4)
3.425034
Log P
3.4251158
Molar Refractivity
65.9884
Polarizability
25.211885
Polar Surface Area
35.25
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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