Geometry & MOs

Info

ID:	133649
PubChem CID:	51569159
Reduced:	FN4O4H19C22 (1)
Stoich.:	AB4C4D19E22 (1)
Weight, g/mol:	496.247441
ΔH_f, kcal/mol:	-146.94
Dipole, Da:	7.93
IP(EA), eV:	-8.3(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-3-[(R)-(3-methoxyphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-6-methyl-4-oxopyridin-2-olate

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)NC3=C2CC[NH2+][C@H]3C4=C(N(C(=O)NC4=O)C5=CC=CC=C5F)[O-]

DOS

IR

Vibrations