Geometry & MOs

Info

ID:	236765
PubChem CID:	92714642
Reduced:	SO2N4C25H26 (1)
Stoich.:	AB2C4D25E26 (1)
Weight, g/mol:	411.172896
ΔH_f, kcal/mol:	51.74
Dipole, Da:	4.8
IP(EA), eV:	-8.47(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(CC1=CC=CC=C1)C(=O)C[S@](=O)CC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

DOS

IR

Vibrations