Molecule

ID:64280

General Information
Structure
MolImage
Molecular Formula
C₄H₅BrO₃
Molecular Mass
180.9847
Exact Mass
179.94220602
Charge
0
InChI
InChI=1S/C4H5BrO3/c1-8-4(7)3(6)2-5/h2H2,1H3
InChIKey
MQONVZMIFQQQHA-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)C(=O)OC
Isomeric Smiles
C(=O)(C(=O)OC)CBr
Calculated Properties
JChem
Acid pKa
14.958558
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1679404
LogD (pH = 7.4)
1.1679404
Log P
1.1679404
Molar Refractivity
30.4955
Polarizability
12.101354
Polar Surface Area
43.37
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