Geometry & MOs

Info

ID:	344816
PubChem CID:	127268454
Reduced:	NSO5C14H19 (1)
Stoich.:	ABC5D14E19 (1)
Weight, g/mol:	382.203862
ΔH_f, kcal/mol:	-176.13
Dipole, Da:	4.32
IP(EA), eV:	-8.61(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C1=CC2=C(C=C1)OCO2)NS(=O)(=O)CC3CCCO3

DOS

IR

Vibrations