Geometry & MOs

Info

ID:	35169
PubChem CID:	7979413
Reduced:	SN2O4C22H28 (1)
Stoich.:	AB2C4D22E28 (1)
Weight, g/mol:	402.161329
ΔH_f, kcal/mol:	-164.77
Dipole, Da:	4.38
IP(EA), eV:	-9.08(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)C(=O)COC(=O)[C@@H]2CS[C@@]3(N2C(=O)CC3)C4=CC=CC=C4)C

DOS

IR

Vibrations