Geometry & MOs

Info

ID:	222067
PubChem CID:	85293754
Reduced:	NO6H29C32 (1)
Stoich.:	AB6C29D32 (1)
Weight, g/mol:	524.067171
ΔH_f, kcal/mol:	-95.9
Dipole, Da:	4.81
IP(EA), eV:	-8.99(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzylsulfanyl-2-[[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]propanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C(=O)C=CC(=O)N2CC(=CC3=CC=CC=C3)C(=O)C(=CC4=CC=CC=C4)C2

DOS

IR

Vibrations