Molecule

ID:89248

General Information
Structure
Molecular Formula
C₅H₃Br₂NO
Molecular Mass
252.89142
Exact Mass
250.85813772
Charge
0
InChI
InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)
InChIKey
XIFRODWVHSZAMM-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)Br)O
Isomeric Smiles
n1c(c(cc(c1)Br)Br)O
Calculated Properties
JChem
Acid pKa
9.440869
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5839217
LogD (pH = 7.4)
2.5800889
Log P
2.5839708
Molar Refractivity
41.4411
Polarizability
16.1819
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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