Molecule

ID:32426

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₂
Molecular Mass
299.1637
Exact Mass
298.03168973
Charge
0
InChI
InChI=1S/C12H15BrN2O2/c1-15(2)12(17)7-9-3-5-10(6-4-9)14-11(16)8-13/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKey
DASMLEIYPIKPLF-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)CC(=O)N(C)C
Isomeric Smiles
C(=O)(N(C)C)Cc1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
13.663124
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.211953
LogD (pH = 7.4)
1.2119528
Log P
1.211953
Molar Refractivity
71.5809
Polarizability
26.532988
Polar Surface Area
49.41
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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