Molecule

ID:102192

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₉N₂NaO₇S₂
Molecular Mass
580.64813
Exact Mass
580.13138756
Charge
0
InChI
InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
InChIKey
SXQCTESRRZBPHJ-UHFFFAOYSA-M
Canonic Smiles
CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(=[N+](CC)CC)c1)CC.[Na+]
Isomeric Smiles
[Na+].CCN(CC)c1cc2c(cc1)c(c1ccc(=[N+](CC)CC)cc1o2)c1c(cc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.6820323
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
0.23346275
LogD (pH = 7.4)
-0.07089382
Log P
1.2504811
Molar Refractivity
169.6655
Polarizability
57.26051
Polar Surface Area
129.88
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
No Data Available
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Molecule Details
References
Bioactivity
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