Molecule

ID:25754

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₄
Molecular Mass
210.22646
Exact Mass
210.08920893
Charge
0
InChI
InChI=1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKey
VVKCVAPLTRZJHH-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCC)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)OCC)OCC)O
Calculated Properties
JChem
Acid pKa
4.1382885
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.651848
LogD (pH = 7.4)
-1.0453788
Log P
2.029102
Molar Refractivity
55.7378
Polarizability
21.401957
Polar Surface Area
55.76
Rotatable Bonds
5
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
References
Bioactivity
Navigation