Geometry & MOs

Info

ID:	27619
PubChem CID:	822653
Reduced:	SO3H12C16 (1)
Stoich.:	AB3C12D16 (1)
Weight, g/mol:	345.093583
ΔH_f, kcal/mol:	-45.06
Dipole, Da:	2.84
IP(EA), eV:	-8.68(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3aR)-1-acetyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1O)/C=C\2/C(=O)C3=CC=CC=C3S2

DOS

IR

Vibrations