Molecule

ID:69459

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃
Molecular Mass
126.11004
Exact Mass
126.03169405
Charge
0
InChI
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
InChIKey
NSYSSMYQPLSPOD-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C)oc(=O)c1
Isomeric Smiles
c1(=O)cc(cc(o1)C)O
Calculated Properties
JChem
Acid pKa
7.667549
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5461397
LogD (pH = 7.4)
0.36161023
Log P
0.5490816
Molar Refractivity
33.8069
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
References
Bioactivity
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