Geometry & MOs

Info

ID:

307536

PubChem CID:

125307406

Reduced:

ClOSN5H20C21 (1)

Stoich.:

ABCD5E20F21 (1)

Weight, g/mol:

522.382143

ΔHf, kcal/mol:

73.43

Dipole, Da:

2.87

IP(EA), eV:

 -8.98(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1S,3Z)-3-[(2Z)-2-[(1R,3aR,7aS)-1-[(2S,5S)-5-(2-cyanoethoxy)-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

CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)C)Cl)C3=C4C=CC=CC4=NC3

DOS

IR

Vibrations