Geometry & MOs

Info

ID:

398662

PubChem CID:

135034628

Reduced:

NO8C29H35 (1)

Stoich.:

AB8C29D35 (1)

Weight, g/mol:

573.212452

ΔHf, kcal/mol:

-337.92

Dipole, Da:

2.2

IP(EA), eV:

 -9.4(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (5S,10aR)-8,8,9,9-tetracyano-10-methyl-1,3-dioxo-2-phenyl-5-(2-phenylethyl)-5,7,10,10a-tetrahydro-[1,2,4]triazolo[1,2-a]cinnoline-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C2C[C@@H]([C@@H](C([C@H]2[C@@H]3[C@H]([C@H]1CCC4=CC=CC=C4)C(=O)N(C3=O)C)C)C(=O)OC)C(=O)OC

DOS

IR

Vibrations