Geometry & MOs

Info

ID:

166630

PubChem CID:

74718336

Reduced:

N2Cl3O4H10C21 (1)

Stoich.:

A2B3C4D10E21 (1)

Weight, g/mol:

470.226609

ΔHf, kcal/mol:

-5.66

Dipole, Da:

18.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.083818

Charge, e:

 1

Chem-info

IUPAC name:

2-(4-phenylsulfanylphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N2C(=O)C(=CC3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)C(=NC2=O)[O-])Cl

DOS

IR

Vibrations