Molecule

ID:104397

General Information
Structure
MolImage
Molecular Formula
C₃₀H₁₅FeN₃Na₃O₁₅S₃
Molecular Mass
878.46051
Exact Mass
877.87077514
Charge
0
InChI
InChI=1S/3C10H7NO5S.Fe.3Na/c3*12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13;;;;/h3*1-5,12H,(H,14,15,16);;;;/q;;;+3;3*+1/p-6
InChIKey
JMXROTHPANUTOJ-UHFFFAOYSA-H
Canonic Smiles
O=Nc1c(ccc2c1ccc(c2)S(=O)(=O)[O-])O[Fe](Oc1ccc2c(c1N=O)ccc(c2)S(=O)(=O)[O-])Oc1ccc2c(c1N=O)ccc(c2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2ccc(O[Fe](Oc3ccc4cc(ccc4c3N=O)S(=O)(=O)[O-])Oc3ccc4cc(ccc4c3N=O)S(=O)(=O)[O-])c(N=O)c2cc1
Calculated Properties
JChem
Acid pKa
-3.2685964
H Acceptors
15
H Donor
0
LogD (pH = 5.5)
-2.0302992
LogD (pH = 7.4)
-2.0303
Log P
-1.7955807
Molar Refractivity
175.0467
Polarizability
74.230644
Polar Surface Area
287.58
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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