Molecule

ID:32424

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₂
Molecular Mass
311.1744
Exact Mass
310.03168973
Charge
0
InChI
InChI=1S/C13H15BrN2O2/c1-8-10(15-12(17)7-14)3-2-4-11(8)16-13(18)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,15,17)(H,16,18)
InChIKey
DTIMSJLDYQIMRW-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1C)NC(=O)C1CC1
Isomeric Smiles
C(=O)(Nc1c(c(NC(=O)CBr)ccc1)C)C1CC1
Calculated Properties
JChem
Acid pKa
13.421995
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4647233
LogD (pH = 7.4)
2.4647229
Log P
2.4647233
Molar Refractivity
75.9611
Polarizability
27.569618
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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