Geometry & MOs

Info

ID:

397091

PubChem CID:

135029714

Reduced:

N3O4H15C20 (1)

Stoich.:

A3B4C15D20 (1)

Weight, g/mol:

449.279075

ΔHf, kcal/mol:

-85.57

Dipole, Da:

11.4

IP(EA), eV:

-8.56(-1.03)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(10R)-10-[(E)-2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethenyl]-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene

Drug info:

PubChemData

Smile

CCN1C2=C(C3=C1C=CC4=C3NC(=C4)C(=O)O)C5=C(C=C2)C=C(N5)C(=O)O

DOS

IR

Vibrations