Molecule

ID:24243

General Information
Structure
MolImage
Molecular Formula
C₆H₃Br₂NO₂
Molecular Mass
280.90152
Exact Mass
278.85305234
Charge
0
InChI
InChI=1S/C6H3Br2NO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2H,(H,10,11)
InChIKey
ICISUZSRQHUJKX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1Br)Br
Isomeric Smiles
c1(c(c(ccn1)C(=O)O)Br)Br
Calculated Properties
JChem
Acid pKa
3.4820762
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.14728215
LogD (pH = 7.4)
-1.2244781
Log P
2.1561835
Molar Refractivity
47.2451
Polarizability
18.062994
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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