Geometry & MOs

Info

ID:

133060

PubChem CID:

51470726

Reduced:

SO2N5C27H43 (1)

Stoich.:

AB2C5D27E43 (1)

Weight, g/mol:

499.298097

ΔHf, kcal/mol:

-104.04

Dipole, Da:

6.02

IP(EA), eV:

 -8.62(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(cyclohexylmethyl)-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCC1CCC(CC1)NC(=O)[C@H](C)SC2=NN=C3N2C4CCCCC4C(=O)N3CC5CCCCC5

DOS

IR

Vibrations