Geometry & MOs

Info

ID:

38196

PubChem CID:

8027949

Reduced:

ClN2O5C21H28 (1)

Stoich.:

AB2C5D21E28 (1)

Weight, g/mol:

401.207647

ΔHf, kcal/mol:

-171.91

Dipole, Da:

6.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753369

Charge, e:

 1

Chem-info

IUPAC name:

N-(3-morpholin-4-ium-4-ylpropyl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide

Drug info:

PubChemData

Smile

CCCCC1=CC(=O)OC2=CC(=C(C=C12)Cl)OCC(=O)NCC[NH+]3CCOCC3

DOS

IR

Vibrations