Molecule

ID:2365

General Information
Structure
Molecular Formula
C₁₆H₁₈O₈
Molecular Mass
338.30932
Exact Mass
338.10016754
Charge
0
InChI
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKey
YUDPTGPSBJVHCN-YMILTQATSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
Calculated Properties
JChem
Acid pKa
12.20014
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.4888793
LogD (pH = 7.4)
-0.48888606
Log P
-0.4888792
Molar Refractivity
79.9559
Polarizability
31.877827
Polar Surface Area
125.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.34
LOG S
-1.82
Solubility (Water)
5.11e+00 g/l
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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