Molecule

ID:103038

General Information
Structure
MolImage
Molecular Formula
C₂₈H₁₇N₃Na₂O₉S₃
Molecular Mass
681.62382
Exact Mass
680.9922307
Charge
0
InChI
InChI=1S/C28H19N3O9S3.2Na/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17;;/h1-16H,(H3,32,33,34,35,36,37,38,39,40);;/q;2*+1/p-2
InChIKey
QZKHGYGBYOUFGK-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)c1ccc2c(c1)c(cc1c2nc2ccccc2[n+]1c1ccccc1)Nc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(cc1)c1nc3c(cccc3)[n+](c3ccccc3)c1cc2Nc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-1.31
LogD (pH = 5.5)
-1.31
Log P
-0.55
Rotatable Bonds
6
H Donor
1
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
-3.44
Polar Surface Area
200.40
Polarizability
60.47
Molar Refractivity
163.35
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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