Molecule

ID:32324

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c1-3-9(2)16-11-6-4-5-10(7-11)14-12(15)8-13/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKey
DVCOMZOPWHVMRD-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)OC(CC)C
Isomeric Smiles
C(=O)(Nc1cc(OC(CC)C)ccc1)CBr
Calculated Properties
JChem
Acid pKa
13.293712
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0720294
LogD (pH = 7.4)
3.0720289
Log P
3.0720294
Molar Refractivity
68.8123
Polarizability
25.956192
Polar Surface Area
38.33
Rotatable Bonds
5
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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