Molecule

ID:81950

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+
InChIKey
XZVHROKAQFFOCA-ZXZARUISSA-N
Canonic Smiles
OC(=O)[C@@H]1C(=C)[C@@H]1C(=O)O
Isomeric Smiles
OC(=O)[C@@H]1[C@@H](C1=C)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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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