Geometry & MOs

Info

ID:	193048
PubChem CID:	78337584
Reduced:	BrO4N5C18H23 (1)
Stoich.:	AB4C5D18E23 (1)
Weight, g/mol:	345.143704
ΔH_f, kcal/mol:	-102.71
Dipole, Da:	1.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833681
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethoxyphenyl)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)CC3=CC=C(C=C3)Br)NCCOCCO

DOS

IR

Vibrations