Molecule

ID:21432

General Information
Structure
MolImage
Molecular Formula
C₆H₃Br₂NO₂
Molecular Mass
280.90152
Exact Mass
278.85305234
Charge
0
InChI
InChI=1S/C6H3Br2NO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H,10,11)
InChIKey
CLIZDLYBXIPXCR-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(c(c1)C(=O)O)Br
Isomeric Smiles
c1(cc(c(cn1)Br)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.4826362
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.14782037
LogD (pH = 7.4)
-1.2243155
Log P
2.1561835
Molar Refractivity
47.2451
Polarizability
18.057846
Polar Surface Area
50.19
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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