Molecule

ID:20668

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-2,5-6,10,14H,3-4,7-9H2
InChIKey
LWSGZNITGPTSRL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1OCC1CCCNC1
Isomeric Smiles
N1CC(COc2c(Br)cccc2)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.49164435
LogD (pH = 7.4)
0.16594307
Log P
2.7302427
Molar Refractivity
65.0196
Polarizability
25.58263
Polar Surface Area
21.26
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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