Molecule

ID:63479

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrN₃O₂
Molecular Mass
298.13588
Exact Mass
297.01128864
Charge
0
InChI
InChI=1S/C11H12BrN3O2/c1-11(2,3)17-10(16)15-9-7(8(12)14-15)5-4-6-13-9/h4-6H,1-3H3
InChIKey
UXDVHLTUWUHLQE-UHFFFAOYSA-N
Canonic Smiles
Brc1nn(c2c1cccn2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(C(=O)OC(C)(C)C)nc(Br)c2cccnc12
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.413432
LogD (pH = 7.4)
2.413432
Log P
2.413432
Molar Refractivity
67.0333
Polarizability
25.979412
Polar Surface Area
57.01
Rotatable Bonds
2
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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