Molecule

ID:21619

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₂
Molecular Mass
295.13194
Exact Mass
294.0003896
Charge
0
InChI
InChI=1S/C12H11BrN2O2/c13-12-9-4-2-1-3-8(9)5-6-10(12)17-7-11(16)15-14/h1-6H,7,14H2,(H,15,16)
InChIKey
YVEYGZIYDZYEHJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc2c(c1Br)cccc2
Isomeric Smiles
c1(c2c(ccc1OCC(=O)NN)cccc2)Br
Calculated Properties
JChem
Acid pKa
11.596788
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9469502
LogD (pH = 7.4)
1.9483261
Log P
1.9483689
Molar Refractivity
68.9851
Polarizability
27.55547
Polar Surface Area
64.35
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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