Molecule

ID:90008

General Information
Structure
MolImage
Molecular Formula
C₅H₃Br₂NO
Molecular Mass
252.89142
Exact Mass
250.85813772
Charge
0
InChI
InChI=1S/C5H3Br2NO/c6-4-1-3(2-9)8-5(4)7/h1-2,8H
InChIKey
IJBMHOCPMBSRPX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1[nH]c(c(c1)Br)Br
Isomeric Smiles
[nH]1c(c(cc1C=O)Br)Br
Calculated Properties
JChem
Acid pKa
10.557388
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9234908
LogD (pH = 7.4)
1.923229
Log P
1.9234941
Molar Refractivity
42.3059
Polarizability
16.129704
Polar Surface Area
32.86
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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