Molecule

ID:45146

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂O₃
Molecular Mass
275.09924
Exact Mass
273.99530422
Charge
0
InChI
InChI=1S/C9H11BrN2O3/c1-11-7-6(10)4-5(9(13)15-3)8(12-7)14-2/h4H,1-3H3,(H,11,12)
InChIKey
QIURZRMZTODMIT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)c(nc1OC)NC
Isomeric Smiles
c1(c(nc(c(c1)Br)NC)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.676762
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0317993
LogD (pH = 7.4)
2.0318246
Log P
2.0318248
Molar Refractivity
60.8332
Polarizability
22.381248
Polar Surface Area
60.45
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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