Geometry & MOs

Info

ID:	153417
PubChem CID:	56312610
Reduced:	FO2N3C25H30 (1)
Stoich.:	AB2C3D25E30 (1)
Weight, g/mol:	443.200905
ΔH_f, kcal/mol:	-92.81
Dipole, Da:	2.26
IP(EA), eV:	-8.77(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)CC2=CC=CC=C2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations