Molecule

ID:112751

General Information
Structure
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Molecular Formula
C₃₂H₁₉N₆Na₅O₁₅S₅
Molecular Mass
1002.79831
Exact Mass
1001.90004034
Charge
0
InChI
InChI=1S/C32H24N6O15S5.5Na/c33-29-27(57(48,49)50)14-18-11-21(54(39,40)41)6-8-23(18)31(29)37-35-20-4-1-16(2-5-20)17-3-10-25(26(13-17)56(45,46)47)36-38-32-24-9-7-22(55(42,43)44)12-19(24)15-28(30(32)34)58(51,52)53;;;;;/h1-15H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;/q;5*+1/p-5
InChIKey
RBDJQFKUZPMOFH-UHFFFAOYSA-I
Canonic Smiles
[O-]S(=O)(=O)c1cc2cc(ccc2c(c1N)/N=N/c1ccc(cc1)c1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[Na+].[Na+].Nc1c(cc2cc(ccc2c1/N=N/c1ccc(cc1)c1cc(c(cc1)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.2820718
H Acceptors
21
H Donor
2
LogD (pH = 5.5)
-7.224091
LogD (pH = 7.4)
-7.2241
Log P
-5.5546393
Molar Refractivity
209.6374
Polarizability
83.71958
Polar Surface Area
387.48
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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