Molecule

ID:66250

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H5BrO2.H2O/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-5H;1H2
InChIKey
BSHAAODAJAWMNJ-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1cccc(c1)Br.O
Isomeric Smiles
C(=O)(C=O)c1cc(ccc1)Br.O
Calculated Properties
JChem
Acid pKa
14.201219
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3893166
LogD (pH = 7.4)
2.3893166
Log P
2.3893166
Molar Refractivity
44.9399
Polarizability
17.032877
Polar Surface Area
34.14
Rotatable Bonds
2
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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