Molecule

ID:20917

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c1-9-7-10(13)4-5-12(9)15-11-3-2-6-14-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3
InChIKey
WEMGTNQNEPZEEF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)OC1CCCNC1
Isomeric Smiles
c1(c(cc(cc1)Br)C)OC1CNCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.029476613
LogD (pH = 7.4)
1.1425235
Log P
3.1989098
Molar Refractivity
65.1208
Polarizability
25.502874
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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