Molecule

ID:72930

General Information
Structure
MolImage
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-JUHZACGLSA-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
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)O
Calculated Properties
JChem
Acid pKa
3.3338532
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-2.4192955
LogD (pH = 7.4)
-3.6938899
Log P
-0.26852977
Molar Refractivity
83.2347
Polarizability
32.441044
Polar Surface Area
164.75
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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