Geometry & MOs

Info

ID:	141154
PubChem CID:	52828412
Reduced:	SO3N5C12H17 (1)
Stoich.:	AB3C5D12E17 (1)
Weight, g/mol:	418.125762
ΔH_f, kcal/mol:	9.89
Dipole, Da:	5.1
IP(EA), eV:	-8.88(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-chloro-5-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-2-[5-(trifluoromethyl)pyridin-2-yl]pyridazin-3-one

Drug info:

PubChemData

Smile

C1CN(CCN1CCCO)C2=C(N3C=CSC3=N2)[N+](=O)[O-]

DOS

IR

Vibrations