Molecule

ID:76912

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₄
Molecular Mass
198.21576
Exact Mass
198.08920893
Charge
0
InChI
InChI=1S/C10H14O4/c1-6-5-7(12-2)9(13-3)10(14-4)8(6)11/h5,11H,1-4H3
InChIKey
UGNJWQMNCJYWHG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(c(c1OC)OC)O
Isomeric Smiles
Oc1c(cc(c(c1OC)OC)OC)C
Calculated Properties
JChem
Acid pKa
10.798023
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7100859
LogD (pH = 7.4)
1.7099155
Log P
1.7100881
Molar Refractivity
52.4697
Polarizability
20.283497
Polar Surface Area
47.92
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