Molecule

ID:125369

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₆
Molecular Mass
186.11894
Exact Mass
186.01643791
Charge
0
InChI
InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+
InChIKey
KJOVGYUGXHIVAY-BXTBVDPRSA-N
Canonic Smiles
OC(=O)/C=C\C(=C/C(=O)O)\C(=O)O
Isomeric Smiles
OC(=O)/C=C\C(=C/C(=O)O)\C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-9.94
LogD (pH = 5.5)
-5.61
Log P
-0.08
Rotatable Bonds
4
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
3.02
Polar Surface Area
111.90
Polarizability
15.05
Molar Refractivity
40.92
LOG S
-0.80
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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