Molecule

ID:103381

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₅N₂NaO₇S₂
Molecular Mass
576.61637
Exact Mass
576.10008743
Charge
0
InChI
InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1
InChIKey
WDPIZEKLJKBSOZ-UHFFFAOYSA-M
Canonic Smiles
CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+]
Isomeric Smiles
[Na+].CN(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.427515
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
1.0634062
LogD (pH = 7.4)
0.64230025
Log P
1.9560716
Molar Refractivity
169.008
Polarizability
58.026516
Polar Surface Area
140.88
Rotatable Bonds
5
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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