Geometry & MOs

Info

ID:

174448

PubChem CID:

75764984

Reduced:

N5O5C25H28 (1)

Stoich.:

A5B5C25D28 (1)

Weight, g/mol:

276.090365

ΔHf, kcal/mol:

9.76

Dipole, Da:

6.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.279942

Charge, e:

 1

Chem-info

IUPAC name:

1-[6-chloro-1-(furan-2-ylmethyl)benzimidazol-2-yl]ethylazanium

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C(CNC2=C(N=C(O2)C3=CC=CC=C3[N+](=O)[O-])C#N)[NH+]4CCCCC4

DOS

IR

Vibrations