Geometry & MOs

Info

ID:	218601
PubChem CID:	85089671
Reduced:	BrN4O4H19C22 (1)
Stoich.:	AB4C4D19E22 (1)
Weight, g/mol:	483.03894
ΔH_f, kcal/mol:	31.57
Dipole, Da:	5.69
IP(EA), eV:	-9.4(-2.31)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxo-6-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-1-yl]acetate

Drug info:

PubChemData

Smile

CCCCOC1=CC(=O)C(=C2C=C(C(C(=N2)N)C#N)C3=CC=C(C=C3)Br)C=C1[N+](=O)[O-]

DOS

IR

Vibrations