Molecule

ID:80599

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKey
HYDNAFJDFGPLGH-UHFFFAOYSA-N
Canonic Smiles
BrCC1OCCN(C1)Cc1ccccc1
Isomeric Smiles
N1(CC(CBr)OCC1)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6859233
LogD (pH = 7.4)
2.5675416
Log P
2.6058943
Molar Refractivity
65.6722
Polarizability
25.49405
Polar Surface Area
12.47
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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