Geometry & MOs

Info

ID:	192392
PubChem CID:	78263803
Reduced:	SN2O4H19C23 (1)
Stoich.:	AB2C4D19E23 (1)
Weight, g/mol:	482.170253
ΔH_f, kcal/mol:	-12.83
Dipole, Da:	20.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.809135
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)[O-]

DOS

IR

Vibrations