Molecule

ID:127499

General Information
Structure
MolImage
Molecular Formula
C₈H₄O₉
Molecular Mass
244.11196
Exact Mass
243.98553171
Charge
0
InChI
InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKey
IREPGQRTQFRMQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1oc(c(c1C(=O)O)C(=O)O)C(=O)O
Isomeric Smiles
c1(c(oc(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.032234
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.858088
LogD (pH = 7.4)
-9.537257
Log P
-0.4161748
Molar Refractivity
47.3512
Polarizability
17.331112
Polar Surface Area
162.34
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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