Molecule

ID:27322

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₂
Molecular Mass
295.13194
Exact Mass
294.0003896
Charge
0
InChI
InChI=1S/C12H11BrN2O2/c13-10-3-1-9-6-11(4-2-8(9)5-10)17-7-12(16)15-14/h1-6H,7,14H2,(H,15,16)
InChIKey
NXMKDILUCRKBST-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc2c(c1)ccc(c2)Br
Isomeric Smiles
C(=O)(NN)COc1cc2c(cc(cc2)Br)cc1
Calculated Properties
JChem
Acid pKa
11.580644
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9469502
LogD (pH = 7.4)
1.9483252
Log P
1.9483689
Molar Refractivity
68.9851
Polarizability
27.544504
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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