Geometry & MOs

Info

ID:	342486
PubChem CID:	127265641
Reduced:	N3O3C19H27 (1)
Stoich.:	A3B3C19D27 (1)
Weight, g/mol:	349.201494
ΔH_f, kcal/mol:	-17.87
Dipole, Da:	3.87
IP(EA), eV:	-8.76(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-methylpyridazin-3-yl)-4-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

Drug info:

PubChemData

Smile

C1CC(CN(C1)CC=CC2=CC=CC=C2[N+](=O)[O-])CN3CCOCC3

DOS

IR

Vibrations