Geometry & MOs

Info

ID:	173430
PubChem CID:	75637059
Reduced:	ON2S2H9C11 (1)
Stoich.:	AB2C2D9E11 (1)
Weight, g/mol:	431.154172
ΔH_f, kcal/mol:	53.29
Dipole, Da:	6.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755219
Charge, e:	1

Chem-info

IUPAC name:

2-[[6-amino-4-oxo-1-(2-phenylethyl)-1H-pyrimidin-1-ium-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC=C2C(=NC(=S)S2)[O-]

DOS

IR

Vibrations