Geometry & MOs

Info

ID:	193845
PubChem CID:	78447648
Reduced:	SN4O4C20H21 (1)
Stoich.:	AB4C4D20E21 (1)
Weight, g/mol:	392.13925
ΔH_f, kcal/mol:	-67.41
Dipole, Da:	5.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.951145
Charge, e:	1

Chem-info

IUPAC name:

2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide

Drug info:

PubChemData

Smile

CN1C(=O)C2C(=NC(=NC2=[N+](C1=O)C)C3CC3)SCC(=O)C4=CC=C(C=C4)OC

DOS

IR

Vibrations