Molecule

ID:89240

General Information
Structure
MolImage
Molecular Formula
C₅H₃Br₂NO
Molecular Mass
252.89142
Exact Mass
250.85813772
Charge
0
InChI
InChI=1S/C5H3Br2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
InChIKey
MXBBVOSRBZCCOD-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]cc(c1=O)Br
Isomeric Smiles
[nH]1cc(c(=O)c(c1)Br)Br
Calculated Properties
JChem
Acid pKa
8.055893
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9235905
LogD (pH = 7.4)
1.8426248
Log P
1.9247389
Molar Refractivity
42.835
Polarizability
15.963
Polar Surface Area
29.1
Rotatable Bonds
0
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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