Geometry & MOs

Info

ID:

133928

PubChem CID:

51614978

Reduced:

N3O5C23H31 (1)

Stoich.:

A3B5C23D31 (1)

Weight, g/mol:

482.300539

ΔHf, kcal/mol:

-215.54

Dipole, Da:

6.69

IP(EA), eV:

 -9.0(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4-methyl-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-cyclohexyl-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-carboxylate

Drug info:

PubChemData

Smile

CCN(C1=CC=CC=C1)C(=O)COC(=O)CN2C(=O)[C@@]3(C[C@@H](CC(C3)(C)C)C)NC2=O

DOS

IR

Vibrations