Molecule

ID:71008

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₃
Molecular Mass
218.00486
Exact Mass
216.93745499
Charge
0
InChI
InChI=1S/C6H4BrNO3/c7-4-2-1-3(9)5(8-4)6(10)11/h1-2,9H,(H,10,11)
InChIKey
FSFPFQLFCVKWTG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(n1)C(=O)O)O
Isomeric Smiles
c1(c(ccc(n1)Br)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.208135
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.20724937
LogD (pH = 7.4)
-1.3344764
Log P
2.119716
Molar Refractivity
41.2312
Polarizability
15.6036215
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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