Geometry & MOs

Info

ID:	67912
PubChem CID:	46507410
Reduced:	BrSO2N5H14C21 (1)
Stoich.:	ABC2D5E14F21 (1)
Weight, g/mol:	401.094646
ΔH_f, kcal/mol:	90.67
Dipole, Da:	4.62
IP(EA), eV:	-9.04(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CNC3=C2NC(=NC3=O)SCC4=NC(=NO4)C5=CC=C(C=C5)Br

DOS

IR

Vibrations