Geometry & MOs

Info

ID:	243962
PubChem CID:	99303040
Reduced:	FSN3O3C21H28 (1)
Stoich.:	ABC3D3E21F28 (1)
Weight, g/mol:	421.183541
ΔH_f, kcal/mol:	-177.33
Dipole, Da:	10.39
IP(EA), eV:	-8.77(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[(3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carbonyl]-N-propylpiperidine-3-carboxamide

Drug info:

PubChemData

Smile

CCCNC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CS[C@@H](C(=O)N2)CC3=CC=CC=C3F

DOS

IR

Vibrations