Molecule

ID:41525

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)10-5-3-4-9(13)6-10/h3-6H,1-2H3,(H,16,17)
InChIKey
GKWQVACDLZXGEF-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)n1nc(c(c1C)C(=O)O)C
Isomeric Smiles
n1(nc(c(c1C)C(=O)O)C)c1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
3.2203615
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37288415
LogD (pH = 7.4)
-0.6556183
Log P
2.3967364
Molar Refractivity
69.0399
Polarizability
26.08445
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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