Geometry & MOs

Info

ID:	139804
PubChem CID:	52600522
Reduced:	N2O2C17H24 (1)
Stoich.:	A2B2C17D24 (1)
Weight, g/mol:	388.193297
ΔH_f, kcal/mol:	-29.32
Dipole, Da:	5.28
IP(EA), eV:	-9.34(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3S)-1-[2-(benzenesulfonyl)ethyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Drug info:

PubChemData

Smile

C[C@@H]1CCN([C@H]2[C@@H]1CCCC2)C(=O)C3=NOC(=C3)C4CC4

DOS

IR

Vibrations