Molecule

ID:59691

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-12(2)6-9(14)11-8(13)4-7(15-3)5-10(11)16-12/h4-5,13H,6H2,1-3H3
InChIKey
SBXQRIDZIXLNSM-UHFFFAOYSA-N
Canonic Smiles
COc1cc2OC(C)(C)CC(=O)c2c(c1)O
Isomeric Smiles
c12C(=O)CC(Oc1cc(cc2O)OC)(C)C
Calculated Properties
JChem
Acid pKa
9.893389
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1974616
LogD (pH = 7.4)
2.1960979
Log P
2.197479
Molar Refractivity
58.5654
Polarizability
22.687872
Polar Surface Area
55.76
Rotatable Bonds
1
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