Molecule

ID:43174

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrNO₃
Molecular Mass
294.10082
Exact Mass
292.96875512
Charge
0
InChI
InChI=1S/C12H8BrNO3/c13-9-3-1-2-7(4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17)
InChIKey
DSJZHGSDKMHEHR-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C(=O)c1c[nH]c(c1)C(=O)O
Isomeric Smiles
c1(cc([nH]c1)C(=O)O)C(=O)c1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
3.5932012
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.95690554
LogD (pH = 7.4)
-0.48653883
Log P
2.8588197
Molar Refractivity
66.1488
Polarizability
24.913715
Polar Surface Area
70.16
Rotatable Bonds
3
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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