Molecule

ID:88987

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c13-11-2-1-3-12(10-11)16-9-6-14-4-7-15-8-5-14/h1-3,10H,4-9H2
InChIKey
YZKFMBAOEVINLP-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)OCCN1CCOCC1
Isomeric Smiles
Brc1cc(ccc1)OCCN1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2625206
LogD (pH = 7.4)
2.3219998
Log P
2.3844712
Molar Refractivity
67.2376
Polarizability
26.319292
Polar Surface Area
21.7
Rotatable Bonds
4
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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