Geometry & MOs

Info

ID:	166824
PubChem CID:	74739134
Reduced:	N2O8C28H35 (1)
Stoich.:	A2B8C28D35 (1)
Weight, g/mol:	495.07729
ΔH_f, kcal/mol:	-235.12
Dipole, Da:	8.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760899
Charge, e:	1

Chem-info

IUPAC name:

1-[5-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)C4=CC(=C(C(=C4)OC)OC)OC)O)OC

DOS

IR

Vibrations