Molecule

ID:25023

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)/b3-2-
InChIKey
NCNYEGJDGNOYJX-IHWYPQMZSA-N
Canonic Smiles
O=C/C(=C(\C(=O)O)/Br)/Br
Isomeric Smiles
C(=C(\C=O)/Br)(\C(=O)O)/Br
Calculated Properties
JChem
Acid pKa
0.59077287
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.6039362
LogD (pH = 7.4)
-2.6214497
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
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References
Bioactivity
Navigation
CAS 488-11-9|(2Z)-2,3-dibromo-4-oxobut-2-enoic acid|(2Z)-2,3-Dibromo-4-oxobut-2-enoic acid|(2Z)-2,3-dibromo-4-oxobut-2-enoic acid|Mucobromic acid|粘溴酸|2,3-Dibromomalealdehydic acid | Molfinder