Molecule

ID:5945

General Information
Structure
Molecular Formula
C₂₃H₂₀O₁₀
Molecular Mass
456.3989
Exact Mass
456.10564684
Charge
0
InChI
InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1
InChIKey
VJLMRHSHSNLOGC-NOPZTHQXSA-N
Canonic Smiles
Oc1ccc(cc1)/C=C/C(=O)O[C@H]([C@@H](OC(=O)/C=C/c1ccc(cc1)O)CC(=O)O)C(=O)O
Isomeric Smiles
c1cc(O)ccc1/C=C/C(=O)O[C@@H](CC(=O)O)[C@H](C(=O)O)OC(=O)/C=C/c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
3.1702378
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.18078524
LogD (pH = 7.4)
-2.982893
Log P
3.7166743
Molar Refractivity
113.9349
Polarizability
43.75606
Polar Surface Area
167.66
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.54
LOG S
-4.2
Solubility (Water)
2.87e-02 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
No Data Available
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Molecule Details
References
Bioactivity
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