Geometry & MOs

Info

ID:	169188
PubChem CID:	75072396
Reduced:	FN3O3H18C19 (1)
Stoich.:	AB3C3D18E19 (1)
Weight, g/mol:	519.32094
ΔH_f, kcal/mol:	-43.67
Dipole, Da:	2.61
IP(EA), eV:	-8.7(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-[5-[2-[4-(3-phenylprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]propan-1-one

Drug info:

PubChemData

Smile

CC(=NOC(=O)C1=CC=C(C=C1)F)N2C(CC(=N2)C3=CC=CC=C3)OC

DOS

IR

Vibrations