Molecule

ID:103678

General Information
Structure
MolImage
Molecular Formula
C₂₈H₁₈N₃NaO₇S
Molecular Mass
563.51319
Exact Mass
563.07631521
Charge
0
InChI
InChI=1S/C28H17N3O4.Na.H2O3S/c29-17-9-11-19(23-21(17)25(32)13-5-1-3-7-15(13)27(23)34)31-20-12-10-18(30)22-24(20)28(35)16-8-4-2-6-14(16)26(22)33;;1-4(2)3/h1-12,31H,29-30H2;;4H,(H,1,2,3)/q;+1;/p-1
InChIKey
OYKHQOVEZHMYQM-UHFFFAOYSA-M
Canonic Smiles
Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N.[O-]S(=O)=O.[Na+]
Isomeric Smiles
[Na+].Nc1ccc(Nc2ccc(N)c3c2C(=O)c2c(cccc2)C3=O)c2c1C(=O)c1c(cccc1)C2=O.[O-]S(=O)=O
Calculated Properties
JChem
Acid pKa
18.61908
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
6.2453785
LogD (pH = 7.4)
6.246229
Log P
6.24624
Molar Refractivity
134.131
Polarizability
49.2896
Polar Surface Area
132.35
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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