Geometry & MOs

Info

ID:	332087
PubChem CID:	127250373
Reduced:	ClN3O3H22C25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	446.195405
ΔH_f, kcal/mol:	-31.0
Dipole, Da:	3.73
IP(EA), eV:	-9.0(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[5-(6-aminopyridin-3-yl)pyridin-2-yl]morpholin-4-yl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C2=CN=C(C=C2)C3CN(CCO3)C(=O)C4=CC5=C(N4)C=C(C=C5)Cl

DOS

IR

Vibrations