Geometry & MOs

Info

ID:	165069
PubChem CID:	74493837
Reduced:	FSO2N3C21H25 (1)
Stoich.:	ABC2D3E21F25 (1)
Weight, g/mol:	486.219295
ΔH_f, kcal/mol:	-76.55
Dipole, Da:	2.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.130542
Charge, e:	1

Chem-info

IUPAC name:

N-cyclopentyl-N-[[4-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-carboxamide

Drug info:

PubChemData

Smile

CC1(C(=O)N(C(=O)N1)CC2=CSC=C2)C3CC[NH+](CC3)CC4=CC(=CC=C4)F

DOS

IR

Vibrations