Geometry & MOs

Info

ID:	154569
PubChem CID:	56314034
Reduced:	FON3C23H26 (1)
Stoich.:	ABC3D23E26 (1)
Weight, g/mol:	473.214841
ΔH_f, kcal/mol:	-41.6
Dipole, Da:	3.36
IP(EA), eV:	-8.45(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C2C=C(NC2=C1)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F)C

DOS

IR

Vibrations