Geometry & MOs

Info

ID:

308360

PubChem CID:

125326406

Reduced:

ON3H21C22 (1)

Stoich.:

AB3C21D22 (1)

Weight, g/mol:

590.335587

ΔHf, kcal/mol:

79.7

Dipole, Da:

2.08

IP(EA), eV:

 -8.87(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3Z)-3-[(2Z)-2-[(1R,3aR,7aS)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate

Drug info:

PubChemData

Smile

C[C@@H]1C(=C2C=CC=CC2=N1)[C@@H](C3=CC(=CC=C3)OC)NC4=CC=CC=N4

DOS

IR

Vibrations