Geometry & MOs

Info

ID:

44669

PubChem CID:

10505215

Reduced:

NSO3H7C12 (2)

Stoich.:

ABC3D7E12 (2)

Weight, g/mol:

490.220283

ΔHf, kcal/mol:

20.89

Dipole, Da:

1.97

IP(EA), eV:

 -8.78(-2.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-butoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=CC\2=C1C3=C(/C2=C/4\C=C(SS4)C5=CC=CC=C5)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations