Geometry & MOs

Info

ID:	134272
PubChem CID:	51671715
Reduced:	NSO6C28H29 (1)
Stoich.:	ABC6D28E29 (1)
Weight, g/mol:	470.244367
ΔH_f, kcal/mol:	-203.31
Dipole, Da:	6.29
IP(EA), eV:	-9.1(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3R)-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

CC1=C([C@@H](C2=C(N1)C[C@H](CC2=O)C3=CC=CS3)C4=CC=C(C=C4)C(=O)OC)C(=O)OC[C@@H]5CCCO5

DOS

IR

Vibrations