Geometry & MOs

Info

ID:	121837
PubChem CID:	50783421
Reduced:	ON6C21H26 (1)
Stoich.:	AB6C21D26 (1)
Weight, g/mol:	495.274659
ΔH_f, kcal/mol:	52.23
Dipole, Da:	10.81
IP(EA), eV:	-9.04(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-benzylpiperazin-1-yl)-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C(C)NC(=O)C2CCN(CC2)C3=NN4C=NN=C4C=C3

DOS

IR

Vibrations