Geometry & MOs

Info

ID:	320894
PubChem CID:	126664168
Reduced:	S2O3N4C20H26 (1)
Stoich.:	A2B3C4D20E26 (1)
Weight, g/mol:	467.103018
ΔH_f, kcal/mol:	-30.91
Dipole, Da:	5.58
IP(EA), eV:	-9.06(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-chlorophenoxy)methyl]-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2H-oxatriazole

Drug info:

PubChemData

Smile

CSC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC(=NO3)C4C[C@@H]5CC[C@H]4C5

DOS

IR

Vibrations