Geometry & MOs

Info

ID:	173666
PubChem CID:	75667929
Reduced:	SN2O2C15H17 (1)
Stoich.:	AB2C2D15E17 (1)
Weight, g/mol:	416.101323
ΔH_f, kcal/mol:	-61.9
Dipole, Da:	3.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765165
Charge, e:	1

Chem-info

IUPAC name:

2-(4-acetyl-2-methoxyphenoxy)-N-(7-chloro-2-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-3-yl)acetamide

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)NC(=[NH+]C(=O)C3=CC=CC=C3)S2

DOS

IR

Vibrations