Molecule

ID:120227

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃
Molecular Mass
126.11004
Exact Mass
126.03169405
Charge
0
InChI
InChI=1S/C6H6O3/c1-4-5(7)2-3-9-6(4)8/h2-3,8H,1H3
InChIKey
OXXDGKNPRNPMLS-UHFFFAOYSA-N
Canonic Smiles
O=c1ccoc(c1C)O
Isomeric Smiles
c1(c(occc1=O)O)C
Calculated Properties
JChem
Acid pKa
8.332033
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1220729
LogD (pH = 7.4)
1.0746963
Log P
1.1227117
Molar Refractivity
41.5711
Polarizability
12.004696
Polar Surface Area
46.53
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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