Molecule

ID:111927

General Information
Structure
MolImage
Molecular Formula
C₄₀H₄₆Cl₂N₈S₄
Molecular Mass
838.01284
Exact Mass
836.21053287
Charge
0
InChI
InChI=1S/C40H46N8S4.2ClH/c1-25-19-35-33(21-29(25)23-49-39(45(3)4)46(5)6)41-37(51-35)27-11-15-31(16-12-27)43-44-32-17-13-28(14-18-32)38-42-34-22-30(26(2)20-36(34)52-38)24-50-40(47(7)8)48(9)10;;/h11-22H,23-24H2,1-10H3;2*1H/q+2;;/p-2
InChIKey
PBTFWNIEMRWXLI-UHFFFAOYSA-L
Canonic Smiles
Cc1cc2sc(nc2cc1CSC(=[N+](C)C)N(C)C)c1ccc(cc1)N=Nc1ccc(cc1)c1sc2c(n1)cc(c(c2)C)CSC(=[N+](C)C)N(C)C.[Cl-].[Cl-]
Isomeric Smiles
[Cl-].CN(C)C(=[N+](C)C)SCc1cc2c(sc(n2)c2ccc(cc2)/N=N/c2ccc(cc2)c2nc3c(s2)cc(C)c(CSC(=[N+](C)C)N(C)C)c3)cc1C.[Cl-]
Calculated Properties
JChem
LogD (pH = 7.4)
4.35
LogD (pH = 5.5)
4.35
Log P
4.35
Rotatable Bonds
10
H Donor
0
H Acceptors
6
Lipinski's Rule of Five
false
Acid pKa
2.46
Polar Surface Area
63.00
Polarizability
91.92
Molar Refractivity
271.30
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