Geometry & MOs

Info

ID:	135803
PubChem CID:	51938491
Reduced:	BrON4C19H23 (1)
Stoich.:	ABC4D19E23 (1)
Weight, g/mol:	354.205576
ΔH_f, kcal/mol:	3.16
Dipole, Da:	2.64
IP(EA), eV:	-9.44(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-phenoxy-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations