Molecule

ID:69885

General Information
Structure
MolImage
Molecular Formula
C₈H₆O₅
Molecular Mass
182.13024
Exact Mass
182.02152329
Charge
0
InChI
InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChIKey
QNVNLUSHGRBCLO-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(cc(c1)C(=O)O)C(=O)O
Isomeric Smiles
C(=O)(c1cc(C(=O)O)cc(c1)O)O
Calculated Properties
JChem
Acid pKa
3.3176665
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.5522552
LogD (pH = 7.4)
-5.54454
Log P
0.9848463
Molar Refractivity
42.5513
Polarizability
15.766219
Polar Surface Area
94.83
Rotatable Bonds
2
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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