Geometry & MOs

Info

ID:	15334
PubChem CID:	438193
Reduced:	SO4N6H14C20 (1)
Stoich.:	AB4C6D14E20 (1)
Weight, g/mol:	434.079724
ΔH_f, kcal/mol:	71.03
Dipole, Da:	7.97
IP(EA), eV:	-9.64(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3-nitrophenyl)-1-(6-oxo-2-sulfanyl-5,9-dihydropurin-8-yl)ethenyl]benzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)NC(=CC2=CC(=CC=C2)[N+](=O)[O-])C3=NC4C(=NC(=NC4=O)S)N3

DOS

IR

Vibrations