Geometry & MOs

Info

ID:	35023
PubChem CID:	7979205
Reduced:	BrN2O3C18H19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	316.088164
ΔH_f, kcal/mol:	-69.52
Dipole, Da:	4.09
IP(EA), eV:	-8.9(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-1-cyanoethyl] (3S,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)CCCOC2=CC=C(C=C2)Br

DOS

IR

Vibrations