Geometry & MOs

Info

ID:	137072
PubChem CID:	52148954
Reduced:	OSN3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	441.212436
ΔH_f, kcal/mol:	-12.48
Dipole, Da:	4.02
IP(EA), eV:	-8.2(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(N=C1N[C@@H](C)C3=CC=CC=C3)SC4=C2CCCC4

DOS

IR

Vibrations