Geometry & MOs

Info

ID:	173691
PubChem CID:	75669569
Reduced:	OF3N5C24H33 (1)
Stoich.:	AB3C5D24E33 (1)
Weight, g/mol:	428.140593
ΔH_f, kcal/mol:	-132.2
Dipole, Da:	5.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752077
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)prop-1-enyl]benzoate

Drug info:

PubChemData

Smile

CCCN1C2=C(CC(CC2)NCC3=CC=CC=C3C(F)(F)F)C(=N1)C(=O)N4CC[NH+](CC4)C

DOS

IR

Vibrations