Geometry & MOs

Info

ID:	153516
PubChem CID:	56312751
Reduced:	FO3N5C25H28 (1)
Stoich.:	AB3C5D25E28 (1)
Weight, g/mol:	498.180952
ΔH_f, kcal/mol:	-24.06
Dipole, Da:	3.36
IP(EA), eV:	-9.01(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F)C)[N+](=O)[O-]

DOS

IR

Vibrations