Geometry & MOs

Info

ID:

392370

PubChem CID:

135014802

Reduced:

NO12C70H97 (1)

Stoich.:

AB12C70D97 (1)

Weight, g/mol:

271.076392

ΔHf, kcal/mol:

-530.91

Dipole, Da:

8.17

IP(EA), eV:

 -9.91(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aS,8bR)-2-(2-chlorophenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1C(C([C@@H](C(O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)[C@@H](/C=C/CCCCCCCCCCCCC)O

DOS

IR

Vibrations