Molecule

ID:23809

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)15-5-4-8-6-9(13)7-14-10(8)15/h4-7H,1-3H3
InChIKey
IEJVSMXKNBLMND-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)ccn2C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)ccn2C(=O)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9836097
LogD (pH = 7.4)
2.98361
Log P
2.98361
Molar Refractivity
67.2625
Polarizability
26.733938
Polar Surface Area
44.12
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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