Geometry & MOs

Info

ID:	154872
PubChem CID:	56314415
Reduced:	FSN3O3C22H28 (1)
Stoich.:	ABC3D3E22F28 (1)
Weight, g/mol:	400.216221
ΔH_f, kcal/mol:	-128.72
Dipole, Da:	7.96
IP(EA), eV:	-9.12(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,3-dimethoxyphenyl)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CNS(=O)(=O)C1=CC=C(C=C1)CCC(=O)N2CCCN(CC2)CC3=CC=CC=C3F

DOS

IR

Vibrations