Molecule

ID:21703

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
SZEBGAQWWSUOHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)Br
Isomeric Smiles
C(=O)(COc1ccc(Br)cc1)O
Calculated Properties
JChem
Acid pKa
2.6182947
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7318186
LogD (pH = 7.4)
-1.4435229
Log P
2.0623105
Molar Refractivity
46.2286
Polarizability
18.187223
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation
CAS 1878-91-7|2-(4-bromophenoxy)acetic acid|2-(4-Bromophenoxy)acetic acid|P-bromophenoxyacetic acid|4-溴苯氧基乙酸|4-Bromophenoxyacetic acid | Molfinder