Geometry & MOs

Info

ID:	153921
PubChem CID:	56313262
Reduced:	FO2N3C22H30 (1)
Stoich.:	AB2C3D22E30 (1)
Weight, g/mol:	411.187067
ΔH_f, kcal/mol:	-105.22
Dipole, Da:	3.84
IP(EA), eV:	-8.75(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)C2CC2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations