Geometry & MOs

Info

ID:	84639
PubChem CID:	49868995
Reduced:	BrNF2O3C35H52 (1)
Stoich.:	ABC2D3E35F52 (1)
Weight, g/mol:	337.074579
ΔH_f, kcal/mol:	-259.4
Dipole, Da:	3.14
IP(EA), eV:	-8.59(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(1-methyl-4-thiophen-2-ylimidazol-2-yl)-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazin-4-one

Drug info:

PubChemData

Smile

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2OCCCCCCCO)OC)CC3=C(C=CC=C3F)F.[Br-]

DOS

IR

Vibrations