Geometry & MOs

Info

ID:	79609
PubChem CID:	49829710
Reduced:	N2O5C23H31 (1)
Stoich.:	A2B5C23D31 (1)
Weight, g/mol:	416.086937
ΔH_f, kcal/mol:	-135.56
Dipole, Da:	8.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.907889
Charge, e:	1

Chem-info

IUPAC name:

butyl-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(1,1-dioxothiolan-3-yl)azanium

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C[NH+]2CCCCC2C(=O)NC3=CC(=C(C=C3)OC)OC)OC

DOS

IR

Vibrations