Molecule

ID:72929

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈O₈
Molecular Mass
326.29862
Exact Mass
326.10016754
Charge
0
InChI
InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15?/m0/s1
InChIKey
MOLPUWBMSBJXER-ISSLQHLCSA-N
Canonic Smiles
O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1C3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1
Isomeric Smiles
O1C(=O)[C@@]23C4([C@H]1OC(=O)[C@@H]4O)[C@@](C[C@@H]2OC(=O)C3)(C(C)(C)C)O
Calculated Properties
JChem
Acid pKa
11.97425
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.28442824
LogD (pH = 7.4)
-0.28443965
Log P
-0.5177614
Molar Refractivity
69.9879
Polarizability
29.278425
Polar Surface Area
119.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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