Geometry & MOs

Info

ID:	84982
PubChem CID:	49871130
Reduced:	ClO6C13H17 (1)
Stoich.:	AB6C13D17 (1)
Weight, g/mol:	416.188212
ΔH_f, kcal/mol:	-259.23
Dipole, Da:	3.14
IP(EA), eV:	-9.79(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfanyl-6-propyl-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)Cl

DOS

IR

Vibrations