Molecule

ID:17663

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₄
Molecular Mass
194.184
Exact Mass
194.0579088
Charge
0
InChI
InChI=1S/C10H10O4/c11-10(12)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4,6H2,(H,11,12)
InChIKey
BVRNERFWPQRVJB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc2c(c1)OCCO2
Isomeric Smiles
c12c(ccc(c1)CC(=O)O)OCCO2
Calculated Properties
JChem
Acid pKa
3.6890483
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6852603
LogD (pH = 7.4)
-2.185726
Log P
1.1241267
Molar Refractivity
48.323
Polarizability
18.883444
Polar Surface Area
55.76
Rotatable Bonds
2
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