Molecule

ID:20940

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c1-9-2-3-12(11(13)8-9)15-10-4-6-14-7-5-10/h2-3,8,10,14H,4-7H2,1H3
InChIKey
JUMILGKCGVTNOQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Br)OC1CCNCC1
Isomeric Smiles
c1(c(cc(cc1)C)Br)OC1CCNCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.4658919
LogD (pH = 7.4)
0.37842712
Log P
2.7415068
Molar Refractivity
65.3416
Polarizability
25.508936
Polar Surface Area
21.26
Rotatable Bonds
2
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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