Molecule

ID:102378

General Information
Structure
MolImage
Molecular Formula
C₂₈H₁₉N₅Na₂O₆S₄
Molecular Mass
695.7199
Exact Mass
695.00135592
Charge
0
InChI
InChI=1S/C28H21N5O6S4.2Na/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39;;/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2
InChIKey
CZIRZNRQHFVCDZ-UHFFFAOYSA-L
Canonic Smiles
Cc1ccc2c(c1S(=O)(=O)[O-])sc(n2)c1ccc(cc1)N/N=N/c1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Cc1c(c2c(cc1)nc(s2)c1ccc(N/N=N/c2ccc(cc2)c2nc3c(s2)c(c(C)cc3)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.4840531
H Acceptors
11
H Donor
1
LogD (pH = 5.5)
2.887815
LogD (pH = 7.4)
2.8878655
Log P
2.505137
Molar Refractivity
186.8119
Polarizability
66.3785
Polar Surface Area
176.93
Rotatable Bonds
7
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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