Molecule

ID:115005

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrNO₃
Molecular Mass
294.10082
Exact Mass
292.96875512
Charge
0
InChI
InChI=1S/C12H8BrNO3/c13-8-3-1-2-7(6-8)10-5-4-9(12(16)17)11(15)14-10/h1-6H,(H,14,15)(H,16,17)
InChIKey
SGAVPQIVNNYVCT-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1ccc(c(=O)[nH]1)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(cc1)c1cc(Br)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1217997
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6796316
LogD (pH = 7.4)
-1.7875973
Log P
1.6707622
Molar Refractivity
67.4255
Polarizability
24.854532
Polar Surface Area
66.4
Rotatable Bonds
2
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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