Geometry & MOs

Info

ID:	40446
PubChem CID:	8144142
Reduced:	O2N3C21H22 (1)
Stoich.:	A2B3C21D22 (1)
Weight, g/mol:	367.159258
ΔH_f, kcal/mol:	21.52
Dipole, Da:	6.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766948
Charge, e:	1

Chem-info

IUPAC name:

5-benzyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C[NH+](C)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3)C

DOS

IR

Vibrations