Geometry & MOs

Info

ID:	133650
PubChem CID:	51569262
Reduced:	O3N4C30H32 (1)
Stoich.:	A3B4C30D32 (1)
Weight, g/mol:	496.247441
ΔH_f, kcal/mol:	-17.97
Dipole, Da:	8.57
IP(EA), eV:	-8.57(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C(N1CC2=CC=CC=C2)[O-])[C@@H](C3=CC(=CC=C3)OC)N4CCN(CC4)C5=CC=CC=[NH+]5

DOS

IR

Vibrations