Molecule

ID:13009

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₄
Molecular Mass
142.10944
Exact Mass
142.02660867
Charge
0
InChI
InChI=1S/C6H6O4/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
YKFIGGAALSZSJV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(o1)C(=O)O
Isomeric Smiles
c1cc(oc1OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1468117
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7043978
LogD (pH = 7.4)
-2.8316438
Log P
0.6226951
Molar Refractivity
31.4216
Polarizability
12.2159395
Polar Surface Area
59.67
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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