Molecule

ID:127902

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃
Molecular Mass
126.11004
Exact Mass
126.03169405
Charge
0
InChI
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3
InChIKey
HPIGCVXMBGOWTF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1occc1O
Isomeric Smiles
O=C(c1occc1O)C
Calculated Properties
JChem
Acid pKa
8.081333
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9364857
LogD (pH = 7.4)
0.8592404
Log P
0.9375747
Molar Refractivity
30.8326
Polarizability
11.61644
Polar Surface Area
50.44
Rotatable Bonds
1
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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