Molecule

ID:111131

General Information
Structure
MolImage
Molecular Formula
C₃₈H₃₄N₆Na₂O₆S₂
Molecular Mass
780.8227
Exact Mass
780.1776634
Charge
0
InChI
InChI=1S/C38H36N6O6S2.2Na/c1-5-39-35-17-9-25-7-13-29(51(45,46)47)21-31(25)37(35)43-41-33-15-11-27(19-23(33)3)28-12-16-34(24(4)20-28)42-44-38-32-22-30(52(48,49)50)14-8-26(32)10-18-36(38)40-6-2;;/h7-22,39-40H,5-6H2,1-4H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2
InChIKey
XVCXCODNNRPZBL-UHFFFAOYSA-L
Canonic Smiles
CCNc1ccc2c(c1/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1c(NCC)ccc3c1cc(cc3)S(=O)(=O)[O-])cc(cc2)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].CCNc1ccc2ccc(cc2c1/N=N/c1c(C)cc(cc1)c1cc(C)c(cc1)/N=N/c1c2cc(ccc2ccc1NCC)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.3251796
H Acceptors
12
H Donor
2
LogD (pH = 5.5)
4.712053
LogD (pH = 7.4)
4.706316
Log P
8.082735
Molar Refractivity
211.7014
Polarizability
80.89344
Polar Surface Area
187.9
Rotatable Bonds
11
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