Molecule

ID:32411

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂O₂
Molecular Mass
313.19028
Exact Mass
312.04733979
Charge
0
InChI
InChI=1S/C13H17BrN2O2/c1-13(2,3)16-12(18)9-5-4-6-10(7-9)15-11(17)8-14/h4-7H,8H2,1-3H3,(H,15,17)(H,16,18)
InChIKey
DMQNCRSZYAQVBY-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)NC(C)(C)C
Isomeric Smiles
C(=O)(NC(C)(C)C)c1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
13.3212385
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0620708
LogD (pH = 7.4)
2.0620708
Log P
2.0620713
Molar Refractivity
76.4384
Polarizability
28.150373
Polar Surface Area
58.2
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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