Geometry & MOs

Info

ID:	153416
PubChem CID:	56312609
Reduced:	FS2N3O3C24H26 (1)
Stoich.:	AB2C3D3E24F26 (1)
Weight, g/mol:	423.232205
ΔH_f, kcal/mol:	-85.46
Dipole, Da:	5.21
IP(EA), eV:	-8.25(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations