Molecule

ID:64758

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrN₂O₂
Molecular Mass
297.14782
Exact Mass
296.01603967
Charge
0
InChI
InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15/h4-7H,1-3H3
InChIKey
XAKCDPNWVLWUEP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)n(nc2)C(=O)OC(C)(C)C
Isomeric Smiles
c1c(cc2n(ncc2c1)C(=O)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0581203
LogD (pH = 7.4)
3.0581203
Log P
3.0581203
Molar Refractivity
68.3954
Polarizability
27.36187
Polar Surface Area
44.12
Rotatable Bonds
2
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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