Geometry & MOs

Info

ID:	137974
PubChem CID:	52293716
Reduced:	FO2N3C20H26 (1)
Stoich.:	AB2C3D20E26 (1)
Weight, g/mol:	396.228717
ΔH_f, kcal/mol:	-56.55
Dipole, Da:	2.12
IP(EA), eV:	-9.06(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-4-ium-1-yl]-[4-(pyridin-3-ylmethoxy)phenyl]methanone

Drug info:

PubChemData

Smile

C[C@H]1CCN([C@@H]2[C@@H]1CCCC2)CC3=NC(=NO3)COC4=CC=C(C=C4)F

DOS

IR

Vibrations