Geometry & MOs

Info

ID:	40438
PubChem CID:	8144131
Reduced:	FSN5C22H24 (1)
Stoich.:	ABC5D22E24 (1)
Weight, g/mol:	418.125909
ΔH_f, kcal/mol:	79.55
Dipole, Da:	5.45
IP(EA), eV:	-8.18(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1N2C(=NN(C2=S)CN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5F

DOS

IR

Vibrations