Geometry & MOs

Info

ID:	236776
PubChem CID:	92714655
Reduced:	SN4O4C24H28 (1)
Stoich.:	AB4C4D24E28 (1)
Weight, g/mol:	425.188546
ΔH_f, kcal/mol:	-73.16
Dipole, Da:	7.25
IP(EA), eV:	-8.48(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCCN(C1)C(=O)C[S@](=O)CC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

DOS

IR

Vibrations