Molecule

ID:71489

General Information
Structure
Molecular Formula
C₁₅H₈BrNO₄
Molecular Mass
346.13232
Exact Mass
344.96366974
Charge
0
InChI
InChI=1S/C15H8BrNO4/c16-8-5-6-9-11(7-8)14(19)17(13(9)18)12-4-2-1-3-10(12)15(20)21/h1-7H,(H,20,21)
InChIKey
TZYBWCVCNGCYJD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)C(=O)N(C2=O)c1ccccc1C(=O)O
Isomeric Smiles
c1ccc(c(c1)N1C(=O)c2c(C1=O)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.337751
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.85441524
LogD (pH = 7.4)
-0.4164355
Log P
3.001393
Molar Refractivity
78.8681
Polarizability
29.353762
Polar Surface Area
74.68
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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