Geometry & MOs

Info

ID:

397480

PubChem CID:

135030266

Reduced:

O4N6C25H34 (1)

Stoich.:

A4B6C25D34 (1)

Weight, g/mol:

482.264154

ΔHf, kcal/mol:

-39.11

Dipole, Da:

6.65

IP(EA), eV:

 -9.08(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(NE)-N-[(1'R,4'aR,8'aR)-1'-[(E)-2-[(10R)-9-hydroxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl]ethenyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-ylidene]hydroxylamine

Drug info:

PubChemData

Smile

C[C@]1(CCN2C=NC3=C2C(=NC=N3)N1O)/C=C/[C@@]\4([C@H]5CCCC6([C@@]5(CC/C4=N\O)C)OCCO6)C

DOS

IR

Vibrations