Geometry & MOs

Info

ID:

166894

PubChem CID:

74750975

Reduced:

ClFN2O2C19H21 (1)

Stoich.:

ABC2D2E19F21 (1)

Weight, g/mol:

318.164009

ΔHf, kcal/mol:

-82.78

Dipole, Da:

1.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.121819

Charge, e:

 1

Chem-info

IUPAC name:

10-[(2-ethylpiperidin-1-ium-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

Drug info:

PubChemData

Smile

C1COCC[NH+]1C(CNC(=O)C2=CC=CC=C2Cl)C3=CC=C(C=C3)F

DOS

IR

Vibrations