Molecule

ID:54592

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(5-14-15)4-8(12)6-13-9/h4-6H,1-3H3
InChIKey
OJBWUSKWFSCYOG-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)cnn2C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2079098
LogD (pH = 7.4)
2.2079098
Log P
2.2079098
Molar Refractivity
66.1911
Polarizability
25.922247
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
No Data Available
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Molecule Details
References
Bioactivity
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