Molecule

ID:117493

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN₃O
Molecular Mass
266.09402
Exact Mass
264.98507389
Charge
0
InChI
InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
InChIKey
CIUUIPMOFZIWIZ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br
Isomeric Smiles
c1(c(nc([nH]c1=O)N)c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
10.051988
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3365183
LogD (pH = 7.4)
1.3370609
Log P
1.3379353
Molar Refractivity
61.4409
Polarizability
22.641861
Polar Surface Area
67.48
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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