Molecule

ID:53869

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₃
Molecular Mass
218.00486
Exact Mass
216.93745499
Charge
0
InChI
InChI=1S/C6H4BrNO3/c7-4-1-3(6(10)11)2-8-5(4)9/h1-2H,(H,8,9)(H,10,11)
InChIKey
PQDLYKZCJBGXPQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c(c1)Br)O
Isomeric Smiles
n1c(c(cc(c1)C(=O)O)Br)O
Calculated Properties
JChem
Acid pKa
3.7529597
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.27487865
LogD (pH = 7.4)
-1.8112541
Log P
1.4728011
Molar Refractivity
41.0745
Polarizability
15.560105
Polar Surface Area
70.42
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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