Geometry & MOs

Info

ID:	66001
PubChem CID:	46488066
Reduced:	BrN3O3H18C20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	371.166748
ΔH_f, kcal/mol:	-24.04
Dipole, Da:	1.24
IP(EA), eV:	-8.84(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(2-methoxyphenyl)piperazin-1-yl]-(2-propan-2-ylsulfanylpyridin-3-yl)methanone

Drug info:

PubChemData

Smile

CCC1=C(C=NN1C2=CC=C(C=C2)Br)C(=O)NCC3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations