Geometry & MOs

Info

ID:

43217

PubChem CID:

10319724

Reduced:

ON8C22H24 (1)

Stoich.:

AB8C22D24 (1)

Weight, g/mol:

416.329045

ΔHf, kcal/mol:

101.21

Dipole, Da:

5.74

IP(EA), eV:

 -9.54(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

Drug info:

PubChemData

Smile

C1CN(CCC1(C#N)C2=CC=CC=C2)C3=NC(=NC(=N3)N4C=CN=C4)N5CCOCC5

DOS

IR

Vibrations