Molecule

ID:39669

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrN₃O
Molecular Mass
280.1206
Exact Mass
279.00072396
Charge
0
InChI
InChI=1S/C11H10BrN3O/c12-5-7-6-15-10(13-7)8-3-1-2-4-9(8)14-11(15)16/h1-4,7H,5-6H2,(H,14,16)
InChIKey
JSCJDSWNQUYDRU-UHFFFAOYSA-N
Canonic Smiles
BrCC1Cn2c(=N1)c1ccccc1[nH]c2=O
Isomeric Smiles
n12c(=NC(C2)CBr)c2c([nH]c1=O)cccc2
Calculated Properties
JChem
Acid pKa
13.856635
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9021778
LogD (pH = 7.4)
1.9446193
Log P
1.9451884
Molar Refractivity
65.6546
Polarizability
23.907513
Polar Surface Area
44.7
Rotatable Bonds
1
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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