Geometry & MOs

Info

ID:	128016
PubChem CID:	51026845
Reduced:	SN2O2C20H22 (1)
Stoich.:	AB2C2D20E22 (1)
Weight, g/mol:	194.094294
ΔH_f, kcal/mol:	-26.49
Dipole, Da:	5.55
IP(EA), eV:	-8.63(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,5S)-9-oxobicyclo[3.3.1]non-6-ene-2-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4

DOS

IR

Vibrations