Geometry & MOs

Info

ID:	174723
PubChem CID:	75806498
Reduced:	N3O5H18C23 (1)
Stoich.:	A3B5C18D23 (1)
Weight, g/mol:	340.129731
ΔH_f, kcal/mol:	-51.89
Dipole, Da:	15.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829346
Charge, e:	-1

Chem-info

IUPAC name:

1-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)N2C=C(C3=C2C(CC(=O)N3)C4=CC=C(C=C4)C#N)C(=O)[O-])OC

DOS

IR

Vibrations