Geometry & MOs

Info

ID:	135802
PubChem CID:	51938490
Reduced:	BrON4C19H23 (1)
Stoich.:	ABC4D19E23 (1)
Weight, g/mol:	402.10552
ΔH_f, kcal/mol:	3.6
Dipole, Da:	7.88
IP(EA), eV:	-9.35(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-bromophenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CCC2=NN=C(N2CC1)[C@H]3CCCN3C(=O)CC4=CC=C(C=C4)Br

DOS

IR

Vibrations