Molecule

ID:83941

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆BrNO₂
Molecular Mass
334.20774
Exact Mass
333.03644076
Charge
0
InChI
InChI=1S/C16H16BrNO2/c1-2-20-14-10-8-13(9-11-14)18-16(19)15(17)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,18,19)
InChIKey
VPSXKDJHWLAWAL-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(=O)C(c1ccccc1)Br
Isomeric Smiles
N(c1ccc(cc1)OCC)C(=O)C(c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
13.798958
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.069361
LogD (pH = 7.4)
4.069361
Log P
4.069361
Molar Refractivity
84.2274
Polarizability
31.79294
Polar Surface Area
38.33
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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