Geometry & MOs

Info

ID:	236775
PubChem CID:	92714653
Reduced:	SN4O4C24H28 (1)
Stoich.:	AB4C4D24E28 (1)
Weight, g/mol:	468.183127
ΔH_f, kcal/mol:	-72.04
Dipole, Da:	5.12
IP(EA), eV:	-8.51(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-1-[2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCCN(C1)C(=O)C[S@@](=O)CC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

DOS

IR

Vibrations