Molecule

ID:73777

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c1-8-7-9(13)5-6-10(8)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKey
ZMUXMKPOXRAYSP-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccc(cc1C)Br
Isomeric Smiles
Brc1cc(c(cc1)NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
13.07774
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.166381
LogD (pH = 7.4)
4.16638
Log P
4.166381
Molar Refractivity
69.0142
Polarizability
25.986668
Polar Surface Area
38.33
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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