Geometry & MOs

Info

ID:	166236
PubChem CID:	74654952
Reduced:	ClFN2O2C20H25 (1)
Stoich.:	ABC2D2E20F25 (1)
Weight, g/mol:	443.169485
ΔH_f, kcal/mol:	-89.75
Dipole, Da:	5.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.955147
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]methyl]-4aH-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)OC(C)C(=O)NCC(C2=CC(=CC=C2)F)[NH+](C)C

DOS

IR

Vibrations