Molecule

ID:53790

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c1-3-12-8(11)6-4-7(5(2)10)13-9-6/h4H,3H2,1-2H3
InChIKey
WHZRTVZOVQOWLG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1noc(c1)C(=O)C
Isomeric Smiles
o1c(cc(n1)C(=O)OCC)C(=O)C
Calculated Properties
JChem
Acid pKa
13.299292
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.3615751
LogD (pH = 7.4)
0.36157456
Log P
0.3615751
Molar Refractivity
44.1822
Polarizability
16.48466
Polar Surface Area
69.4
Rotatable Bonds
4
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