Geometry & MOs

Info

ID:	89871
PubChem CID:	49965115
Reduced:	ClSN3O3H18C19 (1)
Stoich.:	ABC3D3E18F19 (1)
Weight, g/mol:	486.05388
ΔH_f, kcal/mol:	-26.85
Dipole, Da:	7.22
IP(EA), eV:	-9.38(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-bromophenyl)-5-(2,2-dimethoxyethyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

Drug info:

PubChemData

Smile

COC(CN1C(C2=C(NN=C2C1=O)C3=CC=CS3)C4=CC=CC=C4Cl)OC

DOS

IR

Vibrations