Geometry & MOs

Info

ID:

160196

PubChem CID:

57304981

Reduced:

SCl2O5N6H36C37 (1)

Stoich.:

AB2C5D6E36F37 (1)

Weight, g/mol:

448.272593

ΔHf, kcal/mol:

-56.66

Dipole, Da:

5.16

IP(EA), eV:

 -8.58(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 3-cyanobenzoate

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCCC4C(=O)NCCC5(C=CC=N5)C(=O)C6=CC=C(C=C6)C(=N)N)Cl)C

DOS

IR

Vibrations