Geometry & MOs

Info

ID:	218235
PubChem CID:	85089068
Reduced:	ClOF2N2H23C25 (1)
Stoich.:	ABC2D2E23F25 (1)
Weight, g/mol:	440.99199
ΔH_f, kcal/mol:	-71.61
Dipole, Da:	3.57
IP(EA), eV:	-8.9(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC12CC3=C(C=C1CCC2(CCC4=C(C=C(C=C4)F)Cl)O)N(N=C3)C5=CC=C(C=C5)F

DOS

IR

Vibrations