Geometry & MOs

Info

ID:	393437
PubChem CID:	135020596
Reduced:	SN5C26H36 (1)
Stoich.:	AB5C26D36 (1)
Weight, g/mol:	449.261317
ΔH_f, kcal/mol:	68.98
Dipole, Da:	10.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.987839
Charge, e:	0

Chem-info

IUPAC name:

1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea

Drug info:

PubChemData

Smile

C=CC1C[NH+]2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)NC(=S)N[C@@H]5CCCC[C@H]5N

DOS

IR

Vibrations