Geometry & MOs

Info

ID:	154026
PubChem CID:	56313386
Reduced:	FN3O3C25H28 (1)
Stoich.:	AB3C3D25E28 (1)
Weight, g/mol:	358.21689
ΔH_f, kcal/mol:	-73.89
Dipole, Da:	8.96
IP(EA), eV:	-8.8(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)COC2=CC=CC=C2C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations