Geometry & MOs

Info

ID:

41513

PubChem CID:

8146047

Reduced:

ON7C12H14 (1)

Stoich.:

AB7C12D14 (1)

Weight, g/mol:

311.057388

ΔHf, kcal/mol:

129.04

Dipole, Da:

14.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.094880

Charge, e:

 0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-N-(5-chloro-2-cyanophenyl)acetamide

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=N\NC(=O)CC2=NN=N[N-]2

DOS

IR

Vibrations