Molecule

ID:121283

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₂
Molecular Mass
295.13194
Exact Mass
294.0003896
Charge
0
InChI
InChI=1S/C12H11BrN2O2/c1-2-17-12(16)11-9(13)10(14-15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)
InChIKey
QOYYSFIDHCIUSE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]nc(c1Br)c1ccccc1
Isomeric Smiles
c1(c(c(n[nH]1)c1ccccc1)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.6721826
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3567014
LogD (pH = 7.4)
3.1792593
Log P
3.3595443
Molar Refractivity
68.7838
Polarizability
27.120094
Polar Surface Area
54.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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