Molecule

ID:101568

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BrO₃
Molecular Mass
237.09102
Exact Mass
236.00480628
Charge
0
InChI
InChI=1S/C8H13BrO3/c1-3-11-7(6-9)5-8(10)12-4-2/h5H,3-4,6H2,1-2H3/b7-5-
InChIKey
FYYMWILFRUUBCX-ALCCZGGFSA-N
Canonic Smiles
CCOC(=O)/C=C(\OCC)/CBr
Isomeric Smiles
C(=C(\OCC)/CBr)\C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.713722
LogD (pH = 7.4)
1.713722
Log P
1.713722
Molar Refractivity
51.6839
Polarizability
19.540844
Polar Surface Area
35.53
Rotatable Bonds
6
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
暂无数据
点击上传数据
References
Bioactivity
Navigation