Geometry & MOs

Info

ID:	236766
PubChem CID:	92714643
Reduced:	SO2N5C21H25 (1)
Stoich.:	AB2C5D21E25 (1)
Weight, g/mol:	411.172896
ΔH_f, kcal/mol:	35.34
Dipole, Da:	2.81
IP(EA), eV:	-8.62(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methylpiperazin-1-yl)-2-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]ethanone

Drug info:

PubChemData

Smile

CN1CCN(CC1)C(=O)C[S@@](=O)CC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

DOS

IR

Vibrations