Molecule

ID:77559

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,10-11H,4H2
InChIKey
WFEMTEHSSHUKAD-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1C(=O)CBr)O
Isomeric Smiles
O=C(c1c(ccc(c1)O)O)CBr
Calculated Properties
JChem
Acid pKa
9.389165
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.296546
LogD (pH = 7.4)
2.292198
Log P
2.2966018
Molar Refractivity
48.1593
Polarizability
18.168245
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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