Molecule

ID:88867

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₆
Molecular Mass
174.10824
Exact Mass
174.01643791
Charge
0
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
GTZCVFVGUGFEME-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C/C(=C/C(=O)O)/C(=O)O
Isomeric Smiles
O=C(/C=C(/CC(=O)O)\C(=O)O)O
Calculated Properties
JChem
Acid pKa
2.1060917
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-5.732517
LogD (pH = 7.4)
-9.204549
Log P
-0.5210369
Molar Refractivity
35.2305
Polarizability
13.480758
Polar Surface Area
111.9
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
References
Bioactivity
Navigation