Molecule
ID:73429
General Information
Molecular Formula
C₈H₆O₅
Molecular Mass
182.13024
Exact Mass
182.02152329
Charge
0
InChI
InChI=1S/C8H6O5/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12)
InChIKey
DQHQTWRAARLYCW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)CC(=O)c1ccco1
Isomeric Smiles
o1c(ccc1)C(=O)CC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0175252
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.432122
LogD (pH = 7.4)
-2.7508383
Log P
0.7725881
Molar Refractivity
40.5418
Polarizability
15.427841
Polar Surface Area
84.58
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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Molecule Details
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References
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Bioactivity
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