Geometry & MOs

Info

ID:	154865
PubChem CID:	56314408
Reduced:	FCl2O2N3C24H26 (1)
Stoich.:	AB2C2D3E24F26 (1)
Weight, g/mol:	447.232205
ΔH_f, kcal/mol:	-92.78
Dipole, Da:	4.2
IP(EA), eV:	-8.78(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations