Molecule

ID:72015

General Information
Structure
MolImage
Molecular Formula
C₈H₆O₄
Molecular Mass
166.13084
Exact Mass
166.02660867
Charge
0
InChI
InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
InChIKey
UTCFOFWMEPQCSR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)C(=O)O)O
Isomeric Smiles
c1c(ccc(c1C(=O)O)O)C=O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.82
LogD (pH = 5.5)
-1.10
Log P
1.69
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.62
Polar Surface Area
74.60
Polarizability
15.01
Molar Refractivity
41.88
LOG S
-1.04
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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