Molecule

ID:72393

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃
Molecular Mass
286.12188
Exact Mass
285.00005525
Charge
0
InChI
InChI=1S/C11H12BrNO3/c1-2-9(12)10(14)13-8-5-3-7(4-6-8)11(15)16/h3-6,9H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey
KVTXPJWARJYDQZ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(cc1)C(=O)O)Br
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)O)cc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
4.158299
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3244368
LogD (pH = 7.4)
-0.37872753
Log P
2.6826649
Molar Refractivity
64.9318
Polarizability
24.065075
Polar Surface Area
66.4
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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