Geometry & MOs

Info

ID:	63345
PubChem CID:	26758117
Reduced:	ON3C11H16 (2)
Stoich.:	AB3C11D16 (2)
Weight, g/mol:	456.140216
ΔH_f, kcal/mol:	-76.03
Dipole, Da:	5.12
IP(EA), eV:	-8.77(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CN(CCN1C2=NC=CC=N2)C(=O)CCNC(=O)NC34CC5CC(C3)CC(C5)C4

DOS

IR

Vibrations