Geometry & MOs

Info

ID:

336629

PubChem CID:

127255636

Reduced:

O2N5H23C27 (1)

Stoich.:

A2B5C23D27 (1)

Weight, g/mol:

416.329045

ΔHf, kcal/mol:

141.03

Dipole, Da:

5.39

IP(EA), eV:

 -4.52(-2.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Drug info:

PubChemData

Smile

C[N+]1=CC(=CC2=CC=CC=C21)N(C=O)C3=NC(=CC=C3)N(C=O)C4=CC5=CC=CC=C5[N+](=C4)C

DOS

IR

Vibrations