Geometry & MOs

Info

ID:

173409

PubChem CID:

75636754

Reduced:

O4N5F6H22C23 (1)

Stoich.:

A4B5C6D22E23 (1)

Weight, g/mol:

555.329494

ΔHf, kcal/mol:

-389.11

Dipole, Da:

7.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.942439

Charge, e:

 1

Chem-info

IUPAC name:

[1-[1-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]-2-methylpropyl]-[(7-oxo-3,4a,5,5a,6,8,9,9a,10,10a-decahydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-(2-phenylethyl)azanium

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCN2C3C(C(=O)NC2=O)C(NC(=N3)C4=C[NH+]=CC=C4)(C(F)(F)F)C(F)(F)F)OC

DOS

IR

Vibrations