Geometry & MOs

Info

ID:	192242
PubChem CID:	78248677
Reduced:	ClFSN2O2H19C23 (1)
Stoich.:	ABCD2E2F19G23 (1)
Weight, g/mol:	359.208316
ΔH_f, kcal/mol:	-68.86
Dipole, Da:	4.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769463
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3C(=O)N(C(=O)[N+](=C3S2)CC4=CC=C(C=C4)F)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations