Geometry & MOs

Info

ID:	85456
PubChem CID:	49875392
Reduced:	ClNS2O4H8C12 (1)
Stoich.:	ABC2D4E8F12 (1)
Weight, g/mol:	230.069142
ΔH_f, kcal/mol:	-108.21
Dipole, Da:	4.89
IP(EA), eV:	-10.17(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 6-(cyanomethyl)-7-oxo-5H-cyclopenta[c]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(=O)(=O)NC(=O)C2=CC=C(S2)C(=O)Cl

DOS

IR

Vibrations