Molecule

ID:130856

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄KN₂O₁₁
Molecular Mass
473.40886
Exact Mass
473.02346596
Charge
0
InChI
InChI=1S/C18H14N2O11.K/c21-14(22)5-20(6-15(23)24)9-3-10-8(1-11(9)29-7-16(25)26)2-12(30-10)17-19-4-13(31-17)18(27)28;/h1-4H,5-7H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);
InChIKey
HAGMROVPNWOKFC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc2cc(oc2cc1N(CC(=O)O)CC(=O)O)c1ncc(o1)C(=O)O.[K]
Isomeric Smiles
c1c2cc(oc2cc(c1OCC(=O)O)N(CC(=O)O)CC(=O)O)c1ncc(o1)C(=O)O.[K]
Calculated Properties
JChem
Acid pKa
2.8660653
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-6.870883
LogD (pH = 7.4)
-12.819032
Log P
-0.019061476
Molar Refractivity
106.8669
Polarizability
38.10507
Polar Surface Area
200.84
Rotatable Bonds
10
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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