Molecule

ID:28540

General Information
Structure
Molecular Formula
C₁₂H₁₁BrN₂O₂
Molecular Mass
295.13194
Exact Mass
294.0003896
Charge
0
InChI
InChI=1S/C12H11BrN2O2/c1-17-12-3-2-9(8-16)4-10(12)6-15-7-11(13)5-14-15/h2-5,7-8H,6H2,1H3
InChIKey
ISRSQWIEFFNTDG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1ncc(c1)Br)C=O
Isomeric Smiles
n1(ncc(c1)Br)Cc1c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4491415
LogD (pH = 7.4)
2.4491625
Log P
2.4491627
Molar Refractivity
80.244
Polarizability
25.760988
Polar Surface Area
44.12
Rotatable Bonds
4
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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