Geometry & MOs

Info

ID:	414733
PubChem CID:	135087694
Reduced:	N2O2C9H11 (2)
Stoich.:	A2B2C9D11 (2)
Weight, g/mol:	378.172562
ΔH_f, kcal/mol:	-109.6
Dipole, Da:	6.77
IP(EA), eV:	-8.95(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCCOC1=CC=CC(=C1)CNC(=O)C2=NN3CC(CNC(=O)C3=C2)O

DOS

IR

Vibrations