Molecule

ID:32394

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O₂
Molecular Mass
257.08396
Exact Mass
255.98473954
Charge
0
InChI
InChI=1S/C9H9BrN2O2/c10-5-8(13)12-7-3-1-2-6(4-7)9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
InChIKey
MHSIILLVTXLPBT-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)N
Isomeric Smiles
C(=O)(c1cc(NC(=O)CBr)ccc1)N
Calculated Properties
JChem
Acid pKa
13.283679
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.78443545
LogD (pH = 7.4)
0.78443515
Log P
0.7844356
Molar Refractivity
57.7361
Polarizability
20.911537
Polar Surface Area
72.19
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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