Molecule

ID:69269

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrO₃
Molecular Mass
217.0168
Exact Mass
215.94220602
Charge
0
InChI
InChI=1S/C7H5BrO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey
PAJSESFUWIYFNF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)O)Br
Isomeric Smiles
C(=O)(c1cc(c(cc1)Br)O)O
Calculated Properties
JChem
Acid pKa
3.8117244
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.40429565
LogD (pH = 7.4)
-1.2262259
Log P
2.096016
Molar Refractivity
42.9179
Polarizability
16.316198
Polar Surface Area
57.53
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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