Geometry & MOs

Info

ID:	417161
PubChem CID:	135091554
Reduced:	OSF3N7C16H20 (1)
Stoich.:	ABC3D7E16F20 (1)
Weight, g/mol:	360.216141
ΔH_f, kcal/mol:	-117.04
Dipole, Da:	10.26
IP(EA), eV:	-9.04(-1.36)
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]-4-(1,2,4-triazol-1-yl)butan-1-one

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC(=NC=C2)N3CCN(CC3)C4=NN=C(S4)C(F)(F)F)O

DOS

IR

Vibrations