Molecule

ID:107690

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₀N₂Na₂O₁₀S₂
Molecular Mass
654.57534
Exact Mass
654.03547541
Charge
0
InChI
InChI=1S/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-8-18(30-16-6-4-14(2)12-22(16)42(38,39)40)24-23(17)27(33)25-19(31)9-10-20(32)26(25)28(24)34;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKey
LERIXBKRKBHLHG-UHFFFAOYSA-L
Canonic Smiles
Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccc(cc1S(=O)(=O)[O-])C.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Cc1cc(c(Nc2c3C(=O)c4c(O)ccc(O)c4C(=O)c3c(Nc3c(cc(C)cc3)S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.7149892
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
3.7272577
LogD (pH = 7.4)
3.7248778
Log P
4.3059926
Molar Refractivity
151.1692
Polarizability
58.6261
Polar Surface Area
213.06
Rotatable Bonds
6
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