Geometry & MOs

Info

ID:	15597
PubChem CID:	445356
Reduced:	N3O5H22C26 (1)
Stoich.:	A3B5C22D26 (1)
Weight, g/mol:	456.155946
ΔH_f, kcal/mol:	-28.07
Dipole, Da:	5.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.155488
Charge, e:	1

Chem-info

IUPAC name:

(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-1H-imidazo[1,2-a]pyrazin-4-ium-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=NC(=C[N+]3=C2N[C@@](C3=O)(CC4=CC=C(C=C4)O)OO)C5=CC=C(C=C5)O

DOS

IR

Vibrations