Geometry & MOs

Info

ID:	348989
PubChem CID:	127274715
Reduced:	SN2O3C17H28 (1)
Stoich.:	AB2C3D17E28 (1)
Weight, g/mol:	392.224597
ΔH_f, kcal/mol:	-142.5
Dipole, Da:	3.59
IP(EA), eV:	-8.64(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCOC(C1)CSCC(=O)NC2CCN(CC2)C(=O)C3CC3

DOS

IR

Vibrations