Geometry & MOs

Info

ID:	44628
PubChem CID:	10504536
Reduced:	ClSN3O7C19H20 (1)
Stoich.:	ABC3D7E19F20 (1)
Weight, g/mol:	469.06372
ΔH_f, kcal/mol:	-213.35
Dipole, Da:	4.98
IP(EA), eV:	-9.41(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-acetyl-5-(4-bromoanilino)-6-oxo-3-phenylpyridazin-1-yl]acetate

Drug info:

PubChemData

Smile

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CNOCC3=CC(=CC=C3)Cl)SC1)C(=O)O

DOS

IR

Vibrations