Geometry & MOs

Info

ID:

125275

PubChem CID:

50917939

Reduced:

NO3C22H28 (1)

Stoich.:

AB3C22D28 (1)

Weight, g/mol:

439.34503

ΔHf, kcal/mol:

-52.84

Dipole, Da:

2.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.939762

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[N@@+]1(CCC2=C([C@@H]1CC3=CC(=C(C=C3)OC)O)C=CC(=C2)OC)CC=C

DOS

IR

Vibrations