Molecule

ID:76060

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₂
Molecular Mass
240.05344
Exact Mass
238.95819044
Charge
0
InChI
InChI=1S/C9H6BrNO2/c10-6-2-1-3-7-8(6)5(4-11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
GJQQLCJFHKJARJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c1c(Br)ccc2
Isomeric Smiles
[nH]1cc(c2c1cccc2Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5032306
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5097747
LogD (pH = 7.4)
-0.8760747
Log P
2.4983432
Molar Refractivity
52.0235
Polarizability
20.665209
Polar Surface Area
53.09
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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