Molecule

ID:131030

General Information
Structure
MolImage
Molecular Formula
C₅₈H₃₄Cl₂N₁₄Na₆O₂₂S₆
Molecular Mass
1680.20578
Exact Mass
1677.90595584
Charge
0
InChI
InChI=1S/2C29H20ClN7O11S3.6Na/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39;30-27-35-28(33-13-5-8-15(9-6-13)49(40,41)42)37-29(36-27)34-18-10-7-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-3-1-2-4-17(16)26(23)39;;;;;;/h2*1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37);;;;;;/q;;6*+1/p-6
InChIKey
RGDRXZXHLZYVSR-UHFFFAOYSA-H
Canonic Smiles
[O-]S(=O)(=O)c1cc(Nc2ccc(c(c2)S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)[O-])c2c(c1N)C(=O)c1c(C2=O)cccc1.Clc1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)Nc1ccc(cc1S(=O)(=O)[O-])Nc1cc(S(=O)(=O)[O-])c(c2c1C(=O)c1ccccc1C2=O)N.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
c1ccc2c(c1)C(=O)c1c(cc(c(c1C2=O)N)S(=O)(=O)[O-])Nc1ccc(c(c1)S(=O)(=O)[O-])Nc1nc(nc(n1)Cl)Nc1ccc(cc1)S(=O)(=O)[O-].c1ccc2c(c1)C(=O)c1c(cc(c(c1C2=O)N)S(=O)(=O)[O-])Nc1ccc(c(c1)S(=O)(=O)[O-])Nc1nc(nc(n1)Cl)Nc1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-5.509732
H Acceptors
18
H Donor
4
LogD (pH = 5.5)
-1.0764691
LogD (pH = 7.4)
-1.078287
Log P
-1.089023
Molar Refractivity
181.6666
Polarizability
69.829865
Polar Surface Area
306.52
Rotatable Bonds
18
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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