Geometry & MOs

Info

ID:	338424
PubChem CID:	127259116
Reduced:	BrClN2O2H8C9 (1)
Stoich.:	ABC2D2E8F9 (1)
Weight, g/mol:	294.99564
ΔH_f, kcal/mol:	-31.98
Dipole, Da:	2.5
IP(EA), eV:	-8.86(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(E)-N-(4-bromoanilino)-C-(cyanomethyl)carbonimidoyl] acetate

Drug info:

PubChemData

Smile

CC(=O)O/C(=N/NC1=CC=C(C=C1)Br)/Cl

DOS

IR

Vibrations