Molecule

ID:20587

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c13-9-4-5-12(11(14)7-9)16-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,14H2
InChIKey
LTUWZXBYBLJCFQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)OCC1CCCCO1
Isomeric Smiles
c1(cc(ccc1OCC1OCCCC1)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6126928
LogD (pH = 7.4)
2.6184845
Log P
2.618559
Molar Refractivity
67.7001
Polarizability
25.960585
Polar Surface Area
44.48
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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