Geometry & MOs

Info

ID:

83074

PubChem CID:

49857116

Reduced:

BClFN2O4C34H37 (1)

Stoich.:

ABCD2E4F34G37 (1)

Weight, g/mol:

372.266445

ΔHf, kcal/mol:

-241.34

Dipole, Da:

1.93

IP(EA), eV:

 -9.62(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=CC(=CC=C4)F)NC(=O)CC(C5=CC(=CC=C5)Cl)NC(=O)C6=CC=CC=C6

DOS

IR

Vibrations