Molecule

ID:133828

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄NNaO₉
Molecular Mass
411.29483
Exact Mass
411.05662531
Charge
0
InChI
InChI=1S/C18H15NO9.Na/c20-7-1-3-9-11(5-7)27-12-6-8(2-4-10(12)19-9)26-18-15(23)13(21)14(22)16(28-18)17(24)25;/h1-6,13-16,18,21-23H,(H,24,25);/q;+1/p-1
InChIKey
HOMUZGTVOQHXNU-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C1OC(Oc2ccc3c(c2)oc2c(n3)ccc(=O)c2)C(C(C1O)O)O.[Na+]
Isomeric Smiles
c1cc2nc3ccc(cc3oc2cc1=O)OC1C(C(C(C(O1)C(=O)[O-])O)O)O.[Na+]
Calculated Properties
JChem
Acid pKa
2.8161201
H Acceptors
10
H Donor
3
LogD (pH = 5.5)
-2.8005142
LogD (pH = 7.4)
-3.666377
Log P
-0.17360416
Molar Refractivity
104.7735
Polarizability
35.105984
Polar Surface Area
157.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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