Molecule

ID:21913

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c13-10-4-1-3-9(7-10)12(14)16-8-11-5-2-6-15-11/h1,3-4,7,11,13H,2,5-6,8H2
InChIKey
WCYQVZUFFQIUJO-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)C(=O)OCC1CCCO1
Isomeric Smiles
C(=O)(c1cc(O)ccc1)OCC1OCCC1
Calculated Properties
JChem
Acid pKa
9.138612
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0916474
LogD (pH = 7.4)
2.0839427
Log P
2.0917466
Molar Refractivity
58.3189
Polarizability
22.708597
Polar Surface Area
55.76
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