Geometry & MOs

Info

ID:	123349
PubChem CID:	50843742
Reduced:	SO2N4C20H26 (1)
Stoich.:	AB2C4D20E26 (1)
Weight, g/mol:	481.158389
ΔH_f, kcal/mol:	-40.31
Dipole, Da:	4.47
IP(EA), eV:	-8.26(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)CSC2=NC=CC(=N2)N3CCCCCC3

DOS

IR

Vibrations