Geometry & MOs

Info

ID:	134274
PubChem CID:	51671717
Reduced:	N3O3C29H31 (1)
Stoich.:	A3B3C29D31 (1)
Weight, g/mol:	470.244367
ΔH_f, kcal/mol:	-44.36
Dipole, Da:	3.22
IP(EA), eV:	-8.74(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCCN(C1)CC(=O)N2[C@@H](CC(=N2)C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5

DOS

IR

Vibrations