Geometry & MOs

Info

ID:	236777
PubChem CID:	92714657
Reduced:	SO2N5C22H27 (1)
Stoich.:	AB2C5D22E27 (1)
Weight, g/mol:	425.188546
ΔH_f, kcal/mol:	28.93
Dipole, Da:	3.68
IP(EA), eV:	-8.54(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C(=O)C[S@@](=O)CC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

DOS

IR

Vibrations