Geometry & MOs

Info

ID:

232953

PubChem CID:

87577804

Reduced:

N9O9C61H69 (1)

Stoich.:

A9B9C61D69 (1)

Weight, g/mol:

396.13379

ΔHf, kcal/mol:

-174.87

Dipole, Da:

8.84

IP(EA), eV:

 -8.44(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-diethoxyphosphoryl-4-[[3-(4-hydroxyphenyl)-2H-pyran-2-yl]oxy]butan-2-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN(CCCC2CC(CCN2C(=O)O)N3C4=CC=CC=C4NC3=O)CC5=CC=CC=C5.C1CN(CC([C@H]1N2C3=CC=CC=C3NC2=O)CCCN(CC4=CC=CC=C4)CC5=CC=C(C=C5)[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations