Geometry & MOs

Info

ID:	379154
PubChem CID:	134354960
Reduced:	NO5C12H17 (1)
Stoich.:	AB5C12D17 (1)
Weight, g/mol:	429.227709
ΔH_f, kcal/mol:	-179.4
Dipole, Da:	4.24
IP(EA), eV:	-8.96(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-benzylazetidin-1-yl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one

Drug info:

PubChemData

Smile

CN(C)CCOC(=O)C1=CC=C(O1)CC(=O)OC

DOS

IR

Vibrations