Molecule

ID:126264

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₃
Molecular Mass
311.13134
Exact Mass
309.99530422
Charge
0
InChI
InChI=1S/C12H11BrN2O3/c1-2-12(7-4-3-5-8(13)6-7)9(16)14-11(18)15-10(12)17/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
InChIKey
DFTKCGKSDZVCTO-UHFFFAOYSA-N
Canonic Smiles
CCC1(C(=O)NC(=O)NC1=O)c1cccc(c1)Br
Isomeric Smiles
Brc1cccc(c1)C1(CC)C(=O)NC(=O)NC1=O
Calculated Properties
JChem
Acid pKa
7.886707
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.173324
LogD (pH = 7.4)
2.054125
Log P
2.1750827
Molar Refractivity
67.3691
Polarizability
26.101215
Polar Surface Area
75.27
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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