Geometry & MOs

Info

ID:	41232
PubChem CID:	8145502
Reduced:	ClFOSN4C19H19 (1)
Stoich.:	ABCDE4F19G19 (1)
Weight, g/mol:	401.14475
ΔH_f, kcal/mol:	34.76
Dipole, Da:	5.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.797859
Charge, e:	1

Chem-info

IUPAC name:

3-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)OC(=N2)C3=CC=CC=C3Cl)C4=CC=C(C=C4)F

DOS

IR

Vibrations