Geometry & MOs

Info

ID:	447263
PubChem CID:	135281552
Reduced:	BrClFN2O2H13C22 (1)
Stoich.:	ABCD2E2F13G22 (1)
Weight, g/mol:	418.09833
ΔH_f, kcal/mol:	-19.74
Dipole, Da:	4.6
IP(EA), eV:	-9.83(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(4-chlorobenzoyl)-3-fluoro-5-(oxane-4-carbonyl)benzoate

Drug info:

PubChemData

Smile

C1C2=C(C=C(C=C2F)Br)C(=O)N1C(C3=CC=C(C=C3)C#N)(C4=CC=C(C=C4)Cl)O

DOS

IR

Vibrations