Geometry & MOs

Info

ID:	236757
PubChem CID:	92714631
Reduced:	SO2N4C22H26 (1)
Stoich.:	AB2C4D22E26 (1)
Weight, g/mol:	410.177647
ΔH_f, kcal/mol:	15.08
Dipole, Da:	6.59
IP(EA), eV:	-8.35(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S)-2-methylpiperidin-1-yl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]ethanone

Drug info:

PubChemData

Smile

C[C@@H]1CCCCN1C(=O)C[S@@](=O)CC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

DOS

IR

Vibrations