Geometry & MOs

Info

ID:	323285
PubChem CID:	126673987
Reduced:	NSO3C12H15 (1)
Stoich.:	ABC3D12E15 (1)
Weight, g/mol:	623.184781
ΔH_f, kcal/mol:	-112.4
Dipole, Da:	3.79
IP(EA), eV:	-8.63(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-ethylsulfonylpyridin-2-yl)methyl]-3'-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

Drug info:

PubChemData

Smile

C1CNCCC12C3=C(CC(S3)C(=O)O)C=CO2

DOS

IR

Vibrations