Geometry & MOs

Info

ID:	357300
PubChem CID:	127293933
Reduced:	NO2C9H10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	393.18009
ΔH_f, kcal/mol:	-102.73
Dipole, Da:	3.43
IP(EA), eV:	-8.75(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridazin-3-one

Drug info:

PubChemData

Smile

C1CC(OC1)CN2C(=O)C=CC(=N2)C3=CC4=C(C=C3)OCCCO4

DOS

IR

Vibrations