Geometry & MOs

Info

ID:

14017

PubChem CID:

401550

Reduced:

N10H11O11C17 (1)

Stoich.:

A10B11C11D17 (1)

Weight, g/mol:

531.060876

ΔHf, kcal/mol:

108.31

Dipole, Da:

11.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.810482

Charge, e:

 1

Chem-info

IUPAC name:

[5-[[[6-(dihydroxyamino)-4-dioxidoazaniumylidene-7-[[5-[hydroxy(oxo)azaniumyl]furan-2-yl]methylidenehydrazinylidene]-2-oxobenzimidazol-5-yl]hydrazinylidene]methyl]furan-2-yl]-hydroxy-oxoazanium

Drug info:

PubChemData

Smile

C1=C(OC(=C1)[N+](=O)O)C=NNC\2=C(C(=NN=CC3=CC=C(O3)[N+](=O)O)C4=NC(=O)N=C4/C2=[N+](/[O-])\[O-])N(O)O

DOS

IR

Vibrations