Molecule

ID:42601

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₂
Molecular Mass
110.11064
Exact Mass
110.03677943
Charge
0
InChI
InChI=1S/C6H6O2/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
InChIKey
GCCKHXWBNPBUOD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cocc1
Isomeric Smiles
c1(C(=O)C)cocc1
Calculated Properties
JChem
Acid pKa
15.211399
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.6711389
LogD (pH = 7.4)
0.6711388
Log P
0.6711389
Molar Refractivity
28.9742
Polarizability
10.951751
Polar Surface Area
30.21
Rotatable Bonds
1
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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