Geometry & MOs

Info

ID:	236774
PubChem CID:	92714652
Reduced:	SN4O4C23H26 (1)
Stoich.:	AB4C4D23E26 (1)
Weight, g/mol:	468.183127
ΔH_f, kcal/mol:	-59.47
Dipole, Da:	3.13
IP(EA), eV:	-8.84(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCC12OCCO2)C(=O)C[S@](=O)CC3=C(N(N=C3)C4=CC=CC=C4)N5C=CC=C5

DOS

IR

Vibrations