Molecule

ID:41526

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₂
Molecular Mass
295.13194
Exact Mass
294.0003896
Charge
0
InChI
InChI=1S/C12H11BrN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,16,17)
InChIKey
ACBMQBBYLOEXOT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1n1nc(c(c1C)C(=O)O)C
Isomeric Smiles
n1(nc(c(c1C)C(=O)O)C)c1c(Br)cccc1
Calculated Properties
JChem
Acid pKa
3.2165618
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37280747
LogD (pH = 7.4)
-0.6556311
Log P
2.399295
Molar Refractivity
69.0399
Polarizability
26.091965
Polar Surface Area
55.12
Rotatable Bonds
2
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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