Geometry & MOs

Info

ID:	195534
PubChem CID:	78696463
Reduced:	SN3O4C20H31 (1)
Stoich.:	AB3C4D20E31 (1)
Weight, g/mol:	417.241627
ΔH_f, kcal/mol:	-161.36
Dipole, Da:	3.76
IP(EA), eV:	-8.57(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCCCN(C1CCS(=O)(=O)C1)C(=O)CN2CCN(CC2)C3=CC=C(C=C3)O

DOS

IR

Vibrations