Molecule

ID:76928

General Information
Structure
MolImage
Molecular Formula
C₄H₂Br₂O₃
Molecular Mass
257.86488
Exact Mass
255.83706792
Charge
0
InChI
InChI=1S/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)
InChIKey
NCNYEGJDGNOYJX-UHFFFAOYSA-N
Canonic Smiles
O=C/C(=C(/C(=O)O)\Br)/Br
Isomeric Smiles
OC(=O)/C(=C(\Br)/C=O)/Br
Calculated Properties
JChem
Acid pKa
0.6907729
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5994582
LogD (pH = 7.4)
-2.6213908
Log P
0.90778995
Molar Refractivity
38.9002
Polarizability
14.847452
Polar Surface Area
54.37
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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