Molecule

ID:75351

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)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2
InChIKey
RAULLGKGLGXMOM-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1O)O
Isomeric Smiles
O=C(c1c(cc(cc1)O)O)CBr
Calculated Properties
JChem
Acid pKa
7.8301005
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2945898
LogD (pH = 7.4)
2.1600752
Log P
2.2966018
Molar Refractivity
48.1593
Polarizability
18.168512
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation