Molecule

ID:89429

General Information
Structure
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Molecular Formula
C₈H₆O₄
Molecular Mass
166.13084
Exact Mass
166.02660867
Charge
0
InChI
InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChIKey
VDVJGIYXDVPQLP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)OCO2
Isomeric Smiles
O1c2c(ccc(c2)C(=O)O)OC1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.85
LogD (pH = 5.5)
-0.16
Log P
1.25
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.10
Polar Surface Area
55.76
Polarizability
15.25
Molar Refractivity
39.08
LOG S
-1.98
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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