Geometry & MOs

Info

ID:	153818
PubChem CID:	56313133
Reduced:	FOSN4C24H27 (1)
Stoich.:	ABCD4E24F27 (1)
Weight, g/mol:	453.24277
ΔH_f, kcal/mol:	-7.81
Dipole, Da:	4.79
IP(EA), eV:	-8.94(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=C12)C)C3CC3)C(=O)N4CCCN(CC4)CC5=CC=CC=C5F

DOS

IR

Vibrations