Geometry & MOs

Info

ID:	138039
PubChem CID:	52302767
Reduced:	BrOSN6H11C19 (1)
Stoich.:	ABCD6E11F19 (1)
Weight, g/mol:	387.09462
ΔH_f, kcal/mol:	169.91
Dipole, Da:	6.25
IP(EA), eV:	-9.27(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-bromophenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)C2=CSC(=N2)[C@H](C#N)C(=O)C3=CN(N=N3)C4=CC(=CC=C4)Br

DOS

IR

Vibrations