Geometry & MOs

Info

ID:	68212
PubChem CID:	46507977
Reduced:	OSN2H14C17 (1)
Stoich.:	ABC2D14E17 (1)
Weight, g/mol:	385.182398
ΔH_f, kcal/mol:	42.94
Dipole, Da:	3.49
IP(EA), eV:	-8.92(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CN=C(S1)NC(=O)/C=C/C2=CC=CC3=CC=CC=C32

DOS

IR

Vibrations