Molecule

ID:103647

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₆
Molecular Mass
188.13482
Exact Mass
188.03208798
Charge
0
InChI
InChI=1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2
InChIKey
IUTKPPDDLYYMBE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(O)c(c(c1)O)O.O
Isomeric Smiles
O.OC(=O)c1cc(O)c(O)c(O)c1
Calculated Properties
JChem
Acid pKa
3.941564
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.8456376
LogD (pH = 7.4)
-2.480753
Log P
0.72013277
Molar Refractivity
39.2569
Polarizability
14.654353
Polar Surface Area
97.99
Rotatable Bonds
1
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