Geometry & MOs

Info

ID:

193830

PubChem CID:

78443738

Reduced:

SN4O6H15C20 (1)

Stoich.:

AB4C6D15E20 (1)

Weight, g/mol:

439.07123

ΔHf, kcal/mol:

-70.79

Dipole, Da:

8.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.129409

Charge, e:

 -1

Chem-info

IUPAC name:

3-[3-[N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

Drug info:

PubChemData

Smile

C1C(C(=O)N(C1=O)C2=CC=C(C=C2)C(=O)[O-])SC(=NN=CC3=CC4=C(C=C3)OCO4)N

DOS

IR

Vibrations