Molecule

ID:70684

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(14)5-7-3-4-8(13)6-10(7)15-11/h3-6H,2,14H2,1H3
InChIKey
UHKVUBKBFDPSDM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc2cc(Br)ccc2cc1N
Isomeric Smiles
n1c(c(cc2ccc(cc12)Br)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2668495
LogD (pH = 7.4)
3.2668622
Log P
3.2668624
Molar Refractivity
68.7044
Polarizability
27.098297
Polar Surface Area
65.21
Rotatable Bonds
3
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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