Molecule

ID:103715

General Information
Structure
MolImage
Molecular Formula
C₃₇H₃₄N₂Na₂O₉S₃
Molecular Mass
792.8484
Exact Mass
792.12218224
Charge
0
InChI
InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2
InChIKey
DGOBMKYRQHEFGQ-UHFFFAOYSA-L
Canonic Smiles
CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)S(=O)(=O)[O-])/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cc(ccc2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.3332388
H Acceptors
10
H Donor
0
LogD (pH = 5.5)
0.34738538
LogD (pH = 7.4)
0.26472774
Log P
2.6766303
Molar Refractivity
218.8001
Polarizability
77.27812
Polar Surface Area
177.85
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation