Geometry & MOs

Info

ID:	131917
PubChem CID:	51279268
Reduced:	BrNSO2C12H16 (1)
Stoich.:	ABCD2E12F16 (1)
Weight, g/mol:	389.148789
ΔH_f, kcal/mol:	-52.78
Dipole, Da:	3.96
IP(EA), eV:	-8.66(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCONC(=O)CSC1=C(C=C(C(=C1)C)Br)C

DOS

IR

Vibrations