Geometry & MOs

Info

ID:	61191
PubChem CID:	26706910
Reduced:	SN4O4C26H30 (1)
Stoich.:	AB4C4D26E30 (1)
Weight, g/mol:	465.232422
ΔH_f, kcal/mol:	-103.97
Dipole, Da:	5.84
IP(EA), eV:	-8.67(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)/C=C/C(=O)N2CCN(CC2)CC3=NC4=C(C5=C(S4)CCCC5)C(=O)N3)OC

DOS

IR

Vibrations