Geometry & MOs

Info

ID:

308423

PubChem CID:

125327701

Reduced:

O2N5C13H15 (1)

Stoich.:

A2B5C13D15 (1)

Weight, g/mol:

453.36068

ΔHf, kcal/mol:

-21.31

Dipole, Da:

6.48

IP(EA), eV:

 -9.29(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1S,3Z)-3-[(2Z)-2-[(1S,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropanenitrile

Drug info:

PubChemData

Smile

CC(=O)N(CC1=CC=CC=C1)[C@@H]2C(=NC(=NC2=O)N)N

DOS

IR

Vibrations