Geometry & MOs

Info

ID:	447600
PubChem CID:	135284147
Reduced:	NSF3O3C16H20 (1)
Stoich.:	ABC3D3E16F20 (1)
Weight, g/mol:	378.19032
ΔH_f, kcal/mol:	-263.6
Dipole, Da:	3.06
IP(EA), eV:	-8.35(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 6-[5-nitro-1-(oxan-2-yl)pyrazol-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)[S@](=O)/N=C(/C[C@H](CC(=O)O)C(F)(F)F)\C1=CC=CC=C1

DOS

IR

Vibrations