Molecule

ID:121783

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrN₂
Molecular Mass
299.16524
Exact Mass
298.01056036
Charge
0
InChI
InChI=1S/C15H11BrN2/c16-15-17-13(11-7-3-1-4-8-11)14(18-15)12-9-5-2-6-10-12/h1-10H,(H,17,18)
InChIKey
GOBONAXSLJKEDZ-UHFFFAOYSA-N
Canonic Smiles
Brc1nc(c([nH]1)c1ccccc1)c1ccccc1
Isomeric Smiles
c1(c([nH]c(n1)Br)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.529847
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.5157084
LogD (pH = 7.4)
4.5188193
Log P
4.519145
Molar Refractivity
76.4155
Polarizability
31.78626
Polar Surface Area
28.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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