Molecule

ID:112442

General Information
Structure
MolImage
Molecular Formula
C₃₀H₁₄N₄Na₆O₂₂S₆
Molecular Mass
1112.77438
Exact Mass
1111.78100979
Charge
0
InChI
InChI=1S/C30H20N4O22S6.6Na/c35-20-9-16(59(45,46)47)2-11-1-14(57(39,40)41)7-18(24(11)20)31-33-27-22(61(51,52)53)5-12-3-15(58(42,43)44)8-19(25(12)29(27)37)32-34-28-23(62(54,55)56)6-13-4-17(60(48,49)50)10-21(36)26(13)30(28)38;;;;;;/h1-10,31-32,35-36H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;;;/q;6*+1/p-6
InChIKey
RZTLWYLHENJEJY-UHFFFAOYSA-H
Canonic Smiles
Oc1cc(cc2c1C(=O)/C(=N/Nc1cc(cc3c1C(=O)/C(=N/Nc1cc(cc4c1c(O)cc(c4)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1cc(cc2cc(cc(N/N=C\3/C(=O)c4c(N/N=C\5/C(=O)c6c(O)cc(cc6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])cc(cc4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.25929
H Acceptors
26
H Donor
4
LogD (pH = 5.5)
-11.2533455
LogD (pH = 7.4)
-11.370219
Log P
-8.695112
Molar Refractivity
207.1372
Polarizability
82.91008
Polar Surface Area
466.58
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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