Molecule

ID:22360

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
InChIKey
BFVCOQXPSXVGPS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)Br)O
Isomeric Smiles
C(=O)(O)Cc1cc(c(cc1)O)Br
Calculated Properties
JChem
Acid pKa
2.890804
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.48581955
LogD (pH = 7.4)
-1.4841354
Log P
2.0761814
Molar Refractivity
46.9693
Polarizability
18.127989
Polar Surface Area
57.53
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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