Geometry & MOs

Info

ID:	175181
PubChem CID:	75864383
Reduced:	N3O4H22C24 (1)
Stoich.:	A3B4C22D24 (1)
Weight, g/mol:	453.148418
ΔH_f, kcal/mol:	-31.15
Dipole, Da:	3.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.841239
Charge, e:	-1

Chem-info

IUPAC name:

3-acetyl-4-imino-1-[1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carbonyl]oxypent-2-en-2-olate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CC=C3)C(=O)OCC(=C(C(=N)C)C(=O)C)[O-]

DOS

IR

Vibrations