Molecule

ID:69718

General Information
Structure
Molecular Formula
C₈H₆O₅
Molecular Mass
182.13024
Exact Mass
182.02152329
Charge
0
InChI
InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChIKey
CDOWNLMZVKJRSC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)O)C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(C(=O)O)cc1)O)O
Calculated Properties
JChem
Acid pKa
2.3032925
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.8008704
LogD (pH = 7.4)
-4.9787936
Log P
1.6348463
Molar Refractivity
42.5513
Polarizability
15.768771
Polar Surface Area
94.83
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