Molecule

ID:76908

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₅
Molecular Mass
252.26314
Exact Mass
252.09977361
Charge
0
InChI
InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKey
OTGSESBEJUHCES-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1C(=O)OCC)CC(=O)O
Isomeric Smiles
O=C(O)Cc1cc(c(cc1)C(=O)OCC)OCC
Calculated Properties
JChem
Acid pKa
3.6070917
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.28189948
LogD (pH = 7.4)
-1.170136
Log P
2.1704156
Molar Refractivity
65.3513
Polarizability
25.196157
Polar Surface Area
72.83
Rotatable Bonds
7
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