Geometry & MOs

Info

ID:	35019
PubChem CID:	7979201
Reduced:	N2O5C18H20 (1)
Stoich.:	A2B5C18D20 (1)
Weight, g/mol:	316.088164
ΔH_f, kcal/mol:	-133.76
Dipole, Da:	2.26
IP(EA), eV:	-8.93(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S)-1-cyanoethyl] (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)C2=C(C(=C(C=C2)OC)OC)OC

DOS

IR

Vibrations