Geometry & MOs

Info

ID:	35102
PubChem CID:	7979306
Reduced:	SN2O5H18C20 (1)
Stoich.:	AB2C5D18E20 (1)
Weight, g/mol:	302.072513
ΔH_f, kcal/mol:	-82.9
Dipole, Da:	4.71
IP(EA), eV:	-9.29(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@]2(N(C1=O)[C@H](CS2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

DOS

IR

Vibrations