Geometry & MOs

Info

ID:

138984

PubChem CID:

52453871

Reduced:

ClON3C21H27 (1)

Stoich.:

ABC3D21E27 (1)

Weight, g/mol:

389.172599

ΔHf, kcal/mol:

2.05

Dipole, Da:

4.31

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.219253

Charge, e:

 1

Chem-info

IUPAC name:

2-(7-anilino-3-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-2-yl)-N-ethyl-N-phenylacetamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)Cl)NC(=O)C3=CC=CC(=C3C)C

DOS

IR

Vibrations