Molecule

ID:85594

General Information
Structure
Molecular Formula
C₇H₈O₆
Molecular Mass
188.13482
Exact Mass
188.03208798
Charge
0
InChI
InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey
WOZHZOLFFPSEAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C(=C)C(=O)O)C(=O)O
Isomeric Smiles
O=C(C(=C)C(C(=O)O)CC(=O)O)O
Calculated Properties
JChem
Acid pKa
3.4141653
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.0598483
LogD (pH = 7.4)
-8.801119
Log P
-0.27986214
Molar Refractivity
38.7558
Polarizability
15.263602
Polar Surface Area
111.9
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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