Geometry & MOs

Info

ID:	63270
PubChem CID:	26750421
Reduced:	SN4O4C25H30 (1)
Stoich.:	AB4C4D25E30 (1)
Weight, g/mol:	416.176979
ΔH_f, kcal/mol:	-101.7
Dipole, Da:	6.09
IP(EA), eV:	-9.3(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C

DOS

IR

Vibrations