Molecule

ID:119472

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₈
Molecular Mass
314.28792
Exact Mass
314.10016754
Charge
0
InChI
InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11+,12+,13-,14-/m1/s1
InChIKey
LPRNQMUKVDHCFX-MBJXGIAVSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)Oc1c(cc(C=O)cc1)OC
Calculated Properties
JChem
Acid pKa
12.200015
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-1.0435566
LogD (pH = 7.4)
-1.0435634
Log P
-1.0435566
Molar Refractivity
73.2305
Polarizability
29.117266
Polar Surface Area
125.68
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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