Geometry & MOs

Info

ID:	134275
PubChem CID:	51671718
Reduced:	N3O3C29H32 (1)
Stoich.:	A3B3C29D32 (1)
Weight, g/mol:	469.236542
ΔH_f, kcal/mol:	-28.43
Dipole, Da:	1.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.445414
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations