Geometry & MOs

Info

ID:

449210

PubChem CID:

135296867

Reduced:

BrN2O6C23H27 (1)

Stoich.:

AB2C6D23E27 (1)

Weight, g/mol:

456.226037

ΔHf, kcal/mol:

-175.54

Dipole, Da:

12.75

IP(EA), eV:

 -8.97(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R)-10-methoxy-9-(3-methoxy-3-methylbutoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

Drug info:

PubChemData

Smile

CCOCCCOC1=C(C=C2C3=CC(=O)C(=CN3N4C(C2=C1Br)CC4(C)C)C(=O)O)OC

DOS

IR

Vibrations