Molecule

ID:13739

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₃
Molecular Mass
138.12074
Exact Mass
138.03169405
Charge
0
InChI
InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H
InChIKey
HAQLHRYUDBKTJG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(O)cc(c1)O
Isomeric Smiles
c1(cc(cc(c1)C=O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.06
LogD (pH = 5.5)
1.08
Log P
1.08
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.68
Polar Surface Area
57.53
Polarizability
12.90
Molar Refractivity
36.60
LOG S
-0.50
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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