Geometry & MOs

Info

ID:	56025
PubChem CID:	17403832
Reduced:	BrSO2N4C15H17 (1)
Stoich.:	ABC2D4E15F17 (1)
Weight, g/mol:	369.18009
ΔH_f, kcal/mol:	-43.93
Dipole, Da:	2.92
IP(EA), eV:	-8.81(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)acetamide

Drug info:

PubChemData

Smile

CCN1C(=CN=C1SC(C)C(=O)NC(=O)N)C2=CC=C(C=C2)Br

DOS

IR

Vibrations