Geometry & MOs

Info

ID:	136332
PubChem CID:	52024724
Reduced:	BrON4C18H21 (1)
Stoich.:	ABC4D18E21 (1)
Weight, g/mol:	328.164774
ΔH_f, kcal/mol:	12.63
Dipole, Da:	2.12
IP(EA), eV:	-9.45(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-1H-pyrazin-2-one

Drug info:

PubChemData

Smile

C1CCC2=NN=C(N2CC1)[C@@H]3CCCN3C(=O)C4=CC(=CC=C4)Br

DOS

IR

Vibrations