Geometry & MOs

Info

ID:

134238

PubChem CID:

51666464

Reduced:

N2O9C24H28 (1)

Stoich.:

A2B9C24D28 (1)

Weight, g/mol:

497.188546

ΔHf, kcal/mol:

-284.98

Dipole, Da:

8.91

IP(EA), eV:

 -8.77(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCCOC(=O)C1=C(NC2=C([C@@H]1C3=CC(=C(C(=C3)OC)O)[N+](=O)[O-])C(=O)[C@@H]([C@@H](C2)C)C(=O)OC)C

DOS

IR

Vibrations