Molecule
ID:68707
General Information
Molecular Formula
C₆H₃Br₂NO₂
Molecular Mass
280.90152
Exact Mass
278.85305234
Charge
0
InChI
InChI=1S/C6H3Br2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)
InChIKey
BRPWRSWAXHWEPS-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C(=O)O)Br
Isomeric Smiles
C(=O)(c1cc(cnc1Br)Br)O
Calculated Properties
JChem
Acid pKa
3.6015315
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2622976
LogD (pH = 7.4)
-1.1863229
Log P
2.1561835
Molar Refractivity
47.2451
Polarizability
18.058031
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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