Geometry & MOs

Info

ID:	192063
PubChem CID:	78221607
Reduced:	SO4N5C19H24 (1)
Stoich.:	AB4C5D19E24 (1)
Weight, g/mol:	403.144001
ΔH_f, kcal/mol:	-105.18
Dipole, Da:	2.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.873127
Charge, e:	1

Chem-info

IUPAC name:

methyl 4-[(1,3-dimethyl-2,6-dioxo-7-propan-2-yl-5H-purin-7-ium-8-yl)sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CC(C)[N+]1=C(N=C2C1C(=O)N(C(=O)N2C)C)SCC(=O)NC3=CC=CC=C3OC

DOS

IR

Vibrations