Molecule

ID:32390

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₂
Molecular Mass
299.1637
Exact Mass
298.03168973
Charge
0
InChI
InChI=1S/C12H15BrN2O2/c1-8(2)14-12(17)9-3-5-10(6-4-9)15-11(16)7-13/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKey
XWBNGSFXHJUGGP-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)C(=O)NC(C)C
Isomeric Smiles
C(=O)(NC(C)C)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
13.135403
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7814943
LogD (pH = 7.4)
1.7814938
Log P
1.7814946
Molar Refractivity
71.8002
Polarizability
26.334553
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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