Geometry & MOs

Info

ID:

28345

PubChem CID:

827129

Reduced:

BrNH13C14 (1)

Stoich.:

ABC13D14 (1)

Weight, g/mol:

253.085127

ΔHf, kcal/mol:

65.82

Dipole, Da:

5.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.380364

Charge, e:

 0

Chem-info

IUPAC name:

1-benzyl-5-nitrobenzimidazole

Drug info:

PubChemData

Smile

C[N+]1=CC=C(C=C1)C=CC2=CC=C(C=C2)Br

DOS

IR

Vibrations