Molecule

ID:44053

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrN₃O₂
Molecular Mass
324.17316
Exact Mass
323.0269387
Charge
0
InChI
InChI=1S/C13H14BrN3O2/c1-3-19-13(18)12-9(2)17(16-15-12)8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3
InChIKey
CEPAQZSYTYLMDO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnn(c1C)Cc1ccc(cc1)Br
Isomeric Smiles
c1(nnn(c1C)Cc1ccc(Br)cc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2591522
LogD (pH = 7.4)
3.2591524
Log P
3.2591524
Molar Refractivity
87.1054
Polarizability
28.52573
Polar Surface Area
57.01
Rotatable Bonds
5
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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