Molecule

ID:116478

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₂
Molecular Mass
311.1744
Exact Mass
310.03168973
Charge
0
InChI
InChI=1S/C13H15BrN2O2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14/h4-7H,8H2,1-3H3
InChIKey
QQHSPDNLUDVJEI-UHFFFAOYSA-N
Canonic Smiles
BrCc1nc2c(n1C(=O)OC(C)(C)C)cccc2
Isomeric Smiles
n1(C(=O)OC(C)(C)C)c(nc2c1cccc2)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0982764
LogD (pH = 7.4)
3.0984652
Log P
3.0984676
Molar Refractivity
71.8454
Polarizability
29.090658
Polar Surface Area
44.12
Rotatable Bonds
3
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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