Geometry & MOs

Info

ID:	192172
PubChem CID:	78235955
Reduced:	BrOSN3C11H12 (1)
Stoich.:	ABCD3E11F12 (1)
Weight, g/mol:	411.190654
ΔH_f, kcal/mol:	-12.53
Dipole, Da:	2.06
IP(EA), eV:	-9.14(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=O)C2C(NC(=S)N2)Br

DOS

IR

Vibrations