Geometry & MOs

Info

ID:	154449
PubChem CID:	56313890
Reduced:	F3N3O3C23H32 (1)
Stoich.:	A3B3C3D23E32 (1)
Weight, g/mol:	388.202302
ΔH_f, kcal/mol:	-297.14
Dipole, Da:	4.33
IP(EA), eV:	-9.04(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]triazol-1-yl]-N,N-dimethylacetamide

Drug info:

PubChemData

Smile

C1CCC(CC1)CC(=O)NCC(=O)NCC(C2=CC=C(C=C2)C(F)(F)F)N3CCOCC3

DOS

IR

Vibrations