Molecule

ID:2000

General Information
Structure
Molecular Formula
C₁₁H₁₀O₅
Molecular Mass
222.1941
Exact Mass
222.05282342
Charge
0
InChI
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKey
YIVWQNVQRXFZJB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)c1ccccc1C(=O)O
Isomeric Smiles
OC(=O)c1ccccc1C(=O)CCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.13
LogD (pH = 5.5)
-2.01
Log P
1.01
Rotatable Bonds
5
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.42
Polar Surface Area
91.67
Polarizability
20.95
Molar Refractivity
54.61
LOG S
-1.64
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation