Molecule

ID:136842

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₀N₄Na₂O₁₀S₃
Molecular Mass
678.62164
Exact Mass
678.01369442
Charge
0
InChI
InChI=1S/C25H22N4O10S3.2Na/c1-14-3-9-19(10-4-14)40(32,33)29-21-13-20(41(34,35)36)11-16-12-22(42(37,38)39)24(25(31)23(16)21)28-27-18-7-5-17(6-8-18)26-15(2)30;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2
InChIKey
RHEGITQOJDSUSE-UHFFFAOYSA-L
Canonic Smiles
CC(=O)Nc1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2NS(=O)(=O)c1ccc(cc1)C)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1c(c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)NC(=O)C)O)S(=O)(=O)[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-3.0500655
H Acceptors
12
H Donor
3
LogD (pH = 5.5)
-1.0914663
LogD (pH = 7.4)
-1.3235267
Log P
-0.48699206
Molar Refractivity
154.5461
Polarizability
60.336678
Polar Surface Area
234.62
Rotatable Bonds
7
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
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References
Bioactivity
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