Molecule

ID:119152

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₄
Molecular Mass
142.10944
Exact Mass
142.02660867
Charge
0
InChI
InChI=1S/C6H6O4/c1-2-3(5(7)8)4(2)6(9)10/h3-4H,1H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1
InChIKey
XZVHROKAQFFOCA-QWWZWVQMSA-N
Canonic Smiles
OC(=O)[C@@H]1C(=C)[C@H]1C(=O)O
Isomeric Smiles
C1(=C)[C@H]([C@@H]1C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4652748
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5784473
LogD (pH = 7.4)
-5.510468
Log P
-0.2814317
Molar Refractivity
30.6089
Polarizability
12.026327
Polar Surface Area
74.6
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