Molecule

ID:7492

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-2-14-9-5-7(6-10(12)13)3-4-8(9)11/h3-5,11H,2,6H2,1H3,(H,12,13)
InChIKey
QVXSHYZATYQYGE-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1O)CC(=O)O
Isomeric Smiles
c1c(c(cc(c1)CC(=O)O)OCC)O
Calculated Properties
JChem
Acid pKa
3.8703885
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.12769856
LogD (pH = 7.4)
-1.7233269
Log P
1.5065655
Molar Refractivity
50.5583
Polarizability
19.52731
Polar Surface Area
66.76
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