Geometry & MOs

Info

ID:

226575

PubChem CID:

87544225

Reduced:

BrClN3O5H11C16 (1)

Stoich.:

ABC3D5E11F16 (1)

Weight, g/mol:

604.376389

ΔHf, kcal/mol:

-68.99

Dipole, Da:

2.77

IP(EA), eV:

 -9.23(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7E,12E)-11-methoxy-10-[(4-methoxyphenyl)methoxy]-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidene-1-(6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl)trideca-7,12-dien-6-ol

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=C1Cl)C)Br)C2=NC(=CO2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]

DOS

IR

Vibrations