Geometry & MOs

Info

ID:	157070
PubChem CID:	56422089
Reduced:	SN2O4H22C23 (1)
Stoich.:	AB2C4D22E23 (1)
Weight, g/mol:	442.159614
ΔH_f, kcal/mol:	-86.32
Dipole, Da:	4.91
IP(EA), eV:	-8.7(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate

Drug info:

PubChemData

Smile

C1COC2=C(C=CC=C2O1)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C4=CC=CS4

DOS

IR

Vibrations