Molecule

ID:115850

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrN₃O
Molecular Mass
294.14718
Exact Mass
293.01637402
Charge
0
InChI
InChI=1S/C12H12BrN3O/c13-10-3-1-8(2-4-10)5-11-15-12(17-16-11)9-6-14-7-9/h1-4,9,14H,5-7H2
InChIKey
WIVVRJKELARQBO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Cc1noc(n1)C1CNC1
Isomeric Smiles
n1c(onc1Cc1ccc(Br)cc1)C1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.61801606
LogD (pH = 7.4)
0.83682775
Log P
2.559133
Molar Refractivity
69.0055
Polarizability
25.87206
Polar Surface Area
50.95
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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