Molecule

ID:1455

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆O₁₂
Molecular Mass
342.16884
Exact Mass
341.98592563
Charge
0
InChI
InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
YDSWCNNOKPMOTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C(=O)O)c(C(=O)O)c(c(c1C(=O)O)C(=O)O)C(=O)O
Isomeric Smiles
OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-18.19
LogD (pH = 5.5)
-12.95
Log P
-0.08
Rotatable Bonds
6
H Donor
6
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
0.27
Polar Surface Area
223.80
Polarizability
27.71
Molar Refractivity
69.60
LOG S
-1.93
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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