Molecule

ID:21636

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O₂
Molecular Mass
245.07326
Exact Mass
243.98473954
Charge
0
InChI
InChI=1S/C8H9BrN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
InChIKey
RKZQWMLTVDXDGV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(cc1)Br
Isomeric Smiles
C(=O)(NN)COc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
11.214324
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9574721
LogD (pH = 7.4)
0.95881385
Log P
0.95889217
Molar Refractivity
52.5349
Polarizability
20.238523
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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