Molecule

ID:126153

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-YDGSQGCISA-N
Canonic Smiles
O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1[C@]3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1
Isomeric Smiles
CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@@]41[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.52
LogD (pH = 5.5)
-0.52
Log P
-0.52
Rotatable Bonds
1
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
11.97
Polar Surface Area
119.36
Polarizability
29.44
Molar Refractivity
69.99
LOG S
-1.23
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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