Molecule

ID:126488

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₁₁
Molecular Mass
356.23848
Exact Mass
356.0379612
Charge
0
InChI
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1
InChIKey
COZMWVAACFYLBI-XJEVXTIOSA-N
Canonic Smiles
OC(=O)C[C@@H]([C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)C(=O)O
Isomeric Smiles
c1c2c(c(c(c1O)O)O)[C@@H]([C@H](OC2=O)C(=O)O)[C@H](CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4930277
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-6.393948
LogD (pH = 7.4)
-10.099667
Log P
-0.24753217
Molar Refractivity
74.7444
Polarizability
29.018131
Polar Surface Area
198.89
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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