Molecule

ID:75190

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₄
Molecular Mass
261.06936
Exact Mass
259.96842077
Charge
0
InChI
InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)
InChIKey
JNFZULSIYYVRJO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1Br)OC)C(=O)O
Isomeric Smiles
Brc1c(cc(cc1OC)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.5705943
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.16052623
LogD (pH = 7.4)
-1.2688376
Log P
2.0842388
Molar Refractivity
53.8634
Polarizability
20.74055
Polar Surface Area
55.76
Rotatable Bonds
3
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