Geometry & MOs

Info

ID:

164853

PubChem CID:

74462219

Reduced:

ClNPO3H12C13 (1)

Stoich.:

ABCD3E12F13 (1)

Weight, g/mol:

393.134499

ΔHf, kcal/mol:

-124.44

Dipole, Da:

4.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.146893

Charge, e:

 1

Chem-info

IUPAC name:

2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(NC2=CC=C(C=C2)Cl)P(=O)(O)[O-]

DOS

IR

Vibrations