Geometry & MOs

Info

ID:	77429
PubChem CID:	48430520
Reduced:	BrNO3C17H24 (1)
Stoich.:	ABC3D17E24 (1)
Weight, g/mol:	414.06914
ΔH_f, kcal/mol:	-121.62
Dipole, Da:	2.98
IP(EA), eV:	-9.28(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

Drug info:

PubChemData

Smile

COCCOCCC(=O)N1CCCC1CC2=CC=C(C=C2)Br

DOS

IR

Vibrations