Geometry & MOs

Info

ID:

133330

PubChem CID:

51509718

Reduced:

N3O5H19C24 (1)

Stoich.:

A3B5C19D24 (1)

Weight, g/mol:

508.22749

ΔHf, kcal/mol:

-108.69

Dipole, Da:

0.97

IP(EA), eV:

 -8.75(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2R)-1-(4-chlorocyclohexyl)-1-oxopropan-2-yl]sulfanyl-4-(3-methoxycyclohexyl)-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1[C@@H](C(=O)N(C1=O)C2=CC=C(C=C2)OC3=CC=CC=C3)NC4=CC5=C(C=C4)OCC(=O)N5

DOS

IR

Vibrations