Molecule

ID:44082

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrN₃O
Molecular Mass
294.14718
Exact Mass
293.01637402
Charge
0
InChI
InChI=1S/C12H12BrN3O/c1-8-12(9(2)17)14-15-16(8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKey
GQAPHZQIEJZSOW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1nnn(c1C)Cc1ccc(cc1)Br
Isomeric Smiles
c1(nnn(c1C)Cc1ccc(Br)cc1)C(=O)C
Calculated Properties
JChem
Acid pKa
14.193426
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6565144
LogD (pH = 7.4)
2.656515
Log P
2.656515
Molar Refractivity
80.7343
Polarizability
25.954416
Polar Surface Area
47.78
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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