Molecule

ID:82115

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₃
Molecular Mass
277.11512
Exact Mass
276.01095429
Charge
0
InChI
InChI=1S/C9H13BrN2O3/c1-3-15-8(13)7-5(2)11-9(14)12-6(7)4-10/h5H,3-4H2,1-2H3,(H2,11,12,14)
InChIKey
XSNBUBULHHFXMW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(CBr)NC(=O)NC1C
Isomeric Smiles
N1C(=C(C(NC1=O)C)C(=O)OCC)CBr
Calculated Properties
JChem
Acid pKa
12.214154
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.36581427
LogD (pH = 7.4)
0.36580843
Log P
0.36581436
Molar Refractivity
59.1481
Polarizability
22.409252
Polar Surface Area
67.43
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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