Molecule

ID:32331

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₂
Molecular Mass
299.1637
Exact Mass
298.03168973
Charge
0
InChI
InChI=1S/C12H15BrN2O2/c1-2-4-11(16)14-9-5-3-6-10(7-9)15-12(17)8-13/h3,5-7H,2,4,8H2,1H3,(H,14,16)(H,15,17)
InChIKey
LJKIBXMWOWGBDA-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1cccc(c1)NC(=O)CBr
Isomeric Smiles
C(=O)(Nc1cc(NC(=O)CCC)ccc1)CBr
Calculated Properties
JChem
Acid pKa
13.296022
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.31661
LogD (pH = 7.4)
2.3166096
Log P
2.31661
Molar Refractivity
72.7486
Polarizability
26.524393
Polar Surface Area
58.2
Rotatable Bonds
5
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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