Molecule

ID:42213

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3
InChIKey
QCHGUEIECOASJU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)OCO2
Isomeric Smiles
C(=O)(c1cc2c(OCO2)cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5999563
LogD (pH = 7.4)
1.5999563
Log P
1.5999563
Molar Refractivity
43.8502
Polarizability
17.27072
Polar Surface Area
44.76
Rotatable Bonds
2
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