Geometry & MOs

Info

ID:	361518
PubChem CID:	127303708
Reduced:	O2N5C21H27 (1)
Stoich.:	A2B5C21D27 (1)
Weight, g/mol:	301.165108
ΔH_f, kcal/mol:	-2.98
Dipole, Da:	8.67
IP(EA), eV:	-8.81(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-3-(triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=CC=CC(=C2)CN3CCOCC3)C4=NN=CC=C4

DOS

IR

Vibrations