Geometry & MOs

Info

ID:	217869
PubChem CID:	85088516
Reduced:	BrClON4H14C17 (1)
Stoich.:	ABCD4E14F17 (1)
Weight, g/mol:	406.96744
ΔH_f, kcal/mol:	80.2
Dipole, Da:	2.86
IP(EA), eV:	-9.17(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(4-bromophenyl)-5-(methylsulfonyloxymethyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

Drug info:

PubChemData

Smile

CN(C)CC1=CC(=CC(=NC2=C3C(=NC=C2)C=C(C=N3)Br)C1=O)Cl

DOS

IR

Vibrations