Geometry & MOs

Info

ID:	189551
PubChem CID:	77871572
Reduced:	BrSCl2N2O2C22H23 (1)
Stoich.:	ABC2D2E2F22G23 (1)
Weight, g/mol:	341.068156
ΔH_f, kcal/mol:	-44.67
Dipole, Da:	4.6
IP(EA), eV:	-8.61(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(1,1-dioxothiolan-3-yl)-3,6-dioxo-1,3a-dihydropyrazolo[3,4-b]pyridine-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N=CN2CCSCC2)C3COC(O3)(CBr)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations