Geometry & MOs

Info

ID:

128897

PubChem CID:

51062658

Reduced:

O2N3H20C24 (1)

Stoich.:

A2B3C20D24 (1)

Weight, g/mol:

404.905552

ΔHf, kcal/mol:

81.84

Dipole, Da:

1.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.268931

Charge, e:

 0

Chem-info

IUPAC name:

2-(benzotriazole-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2N=C3C(=[N+]2C4=CC=C(C=C4)OC)C=CC5=CC=CC=C53

DOS

IR

Vibrations