Geometry & MOs

Info

ID:	175989
PubChem CID:	75978902
Reduced:	OF2N3C22H28 (1)
Stoich.:	AB2C3D22E28 (1)
Weight, g/mol:	448.233522
ΔH_f, kcal/mol:	-74.5
Dipole, Da:	2.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.063704
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC=CC=C1F)N2CCC[NH+](CC2)CC3=CC=CC=C3F

DOS

IR

Vibrations