Geometry & MOs

Info

ID:	40206
PubChem CID:	8143752
Reduced:	FSN4C16H19 (1)
Stoich.:	ABC4D16E19 (1)
Weight, g/mol:	420.149421
ΔH_f, kcal/mol:	45.9
Dipole, Da:	5.21
IP(EA), eV:	-8.16(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-benzyl-4-[4-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,3,4-oxadiazol-2-yl]phthalazin-1-one

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)N(C(=N2)C3=CC=CC=C3F)C4CC4

DOS

IR

Vibrations