Geometry & MOs

Info

ID:	439571
PubChem CID:	135229347
Reduced:	SO3N9C39H43 (1)
Stoich.:	AB3C9D39E43 (1)
Weight, g/mol:	397.193632
ΔH_f, kcal/mol:	33.55
Dipole, Da:	4.83
IP(EA), eV:	-8.3(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methylsulfanylpyrrolidin-1-yl)-1-[1-(5-pyrimidin-2-ylpyridin-2-yl)piperidin-4-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)OC1=NC=C(C=C1)C2=NNC3=C2C=C(C=C3)NC(=O)C=C(C4CCN(C4)CC(=O)C5CCN(CC5)C6=NC=C(C=C6)C7=NC=CC=N7)SC

DOS

IR

Vibrations