Molecule

ID:32335

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₂
Molecular Mass
299.1637
Exact Mass
298.03168973
Charge
0
InChI
InChI=1S/C12H15BrN2O2/c1-8(2)12(17)15-10-5-3-4-9(6-10)14-11(16)7-13/h3-6,8H,7H2,1-2H3,(H,14,16)(H,15,17)
InChIKey
SXJCCQQXJXWMFY-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)NC(=O)C(C)C
Isomeric Smiles
C(=O)(Nc1cc(NC(=O)CBr)ccc1)C(C)C
Calculated Properties
JChem
Acid pKa
13.260278
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4150279
LogD (pH = 7.4)
2.4150271
Log P
2.4150279
Molar Refractivity
72.7221
Polarizability
26.52437
Polar Surface Area
58.2
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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