Geometry & MOs

Info

ID:	34906
PubChem CID:	7979074
Reduced:	ClN3O4C20H20 (1)
Stoich.:	AB3C4D20E20 (1)
Weight, g/mol:	402.161329
ΔH_f, kcal/mol:	-106.47
Dipole, Da:	5.94
IP(EA), eV:	-8.49(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2C[C@H](CC2=O)C(=O)NNC(=O)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations