Molecule

ID:103398

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₆Cl₄N₆S₂Zn
Molecular Mass
775.99044
Exact Mass
772.0488399
Charge
0
InChI
InChI=1S/2C16H18N3S.4ClH.Zn/c2*1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;;/h2*5-10H,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
InChIKey
KVMOXJPZQMCQGD-UHFFFAOYSA-J
Canonic Smiles
CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.Cl[Zn]Cl.[Cl-].[Cl-]
Isomeric Smiles
[Cl-].[Cl-].CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc1s2.CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc1s2.Cl[Zn]Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.6216443
LogD (pH = 7.4)
-0.61979914
Log P
-0.6197756
Molar Refractivity
103.881
Polarizability
32.736115
Polar Surface Area
18.61
Rotatable Bonds
2
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