Molecule

ID:92243

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆O₉
Molecular Mass
376.31424
Exact Mass
376.07943209
Charge
0
InChI
InChI=1S/C18H14O8.H2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;/h1-10,13-14H,(H,19,20)(H,21,22);1H2/t13-,14+;
InChIKey
DXDIHODZARUBLA-KAECKJJSSA-N
Canonic Smiles
OC(=O)[C@H]([C@H](C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1.O
Isomeric Smiles
O=C(c1ccccc1)O[C@@H]([C@@H](OC(=O)c1ccccc1)C(=O)O)C(=O)O.O
Calculated Properties
JChem
Acid pKa
2.7658303
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.33519888
LogD (pH = 7.4)
-2.942197
Log P
3.1618
Molar Refractivity
85.8574
Polarizability
33.62523
Polar Surface Area
127.2
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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