Molecule

ID:5986

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₈
Molecular Mass
290.26652
Exact Mass
290.10016754
Charge
0
InChI
InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1
InChIKey
UEYGDIASMOPQFG-XLPZGREQSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C
Isomeric Smiles
OC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3331108
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.9599986
LogD (pH = 7.4)
-11.512682
Log P
0.81283563
Molar Refractivity
63.5963
Polarizability
25.25175
Polar Surface Area
149.2
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.1
LOG S
-2.0
Solubility (Water)
2.89e+00 g/l
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
Molecule Details
References
Bioactivity
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