Geometry & MOs

Info

ID:	175086
PubChem CID:	75853748
Reduced:	ClSN3O4H17C20 (1)
Stoich.:	ABC3D4E17F20 (1)
Weight, g/mol:	451.131425
ΔH_f, kcal/mol:	-37.82
Dipole, Da:	2.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763941
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(benzimidazol-1-yl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C=C(S2)C(=O)OCC(=C(C(=N)C)C(=O)C)[O-])C3=CC(=CC=C3)Cl

DOS

IR

Vibrations