Molecule

ID:69477

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrO₃
Molecular Mass
217.0168
Exact Mass
215.94220602
Charge
0
InChI
InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey
IEJOONSLOGAXNO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)O
Isomeric Smiles
C(=O)(c1c(ccc(c1)Br)O)O
Calculated Properties
JChem
Acid pKa
2.6326563
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.036372837
LogD (pH = 7.4)
-0.75904435
Log P
2.746016
Molar Refractivity
42.9179
Polarizability
16.31151
Polar Surface Area
57.53
Rotatable Bonds
1
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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