Molecule

ID:129758

General Information
Structure
MolImage
Molecular Formula
C₈H₆O₄
Molecular Mass
166.13084
Exact Mass
166.02660867
Charge
0
InChI
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
KKEYFWRCBNTPAC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
c1cc(ccc1C(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.91
LogD (pH = 5.5)
-1.86
Log P
1.29
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.32
Polar Surface Area
74.60
Polarizability
15.20
Molar Refractivity
40.57
LOG S
-1.61
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation