Molecule

ID:128564

General Information
Structure
Molecular Formula
C₁₆H₁₈O₉
Molecular Mass
354.30872
Exact Mass
354.09508216
Charge
0
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
InChIKey
CWVRJTMFETXNAD-NXLLHMKUSA-N
Canonic Smiles
O=C(O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
Isomeric Smiles
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
Calculated Properties
JChem
LogD (pH = 7.4)
-3.69
LogD (pH = 5.5)
-2.42
Log P
-0.27
Rotatable Bonds
5
H Donor
6
H Acceptors
8
Lipinski's Rule of Five
false
Acid pKa
3.33
Polar Surface Area
164.75
Polarizability
33.61
Molar Refractivity
83.23
LOG S
-1.90
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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