Molecule

ID:113129

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₄
Molecular Mass
232.23198
Exact Mass
232.07355886
Charge
0
InChI
InChI=1S/C13H12O4/c1-2-17-13(16)11-10(14)7-8-5-3-4-6-9(8)12(11)15/h3-7,14-15H,2H2,1H3
InChIKey
JNVQTZHEEIATCI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)cc2c(c1O)cccc2
Isomeric Smiles
c1(c(c2c(cc1O)cccc2)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.242642
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.015799
LogD (pH = 7.4)
4.0097303
Log P
4.015877
Molar Refractivity
63.2439
Polarizability
25.30409
Polar Surface Area
66.76
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
暂无数据
点击上传数据
References
Bioactivity
Navigation