Geometry & MOs

Info

ID:	35053
PubChem CID:	7979237
Reduced:	ClSN3O3C20H22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	413.140927
ΔH_f, kcal/mol:	-79.02
Dipole, Da:	1.56
IP(EA), eV:	-8.79(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-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

CC1=CC=C(C=C1)C(=O)NNC(=O)[C@@H](CCSC)NC(=O)C2=CC=CC=C2Cl

DOS

IR

Vibrations