Geometry & MOs

Info

ID:

79576

PubChem CID:

49829584

Reduced:

OS2N5C21H24 (1)

Stoich.:

AB2C5D21E24 (1)

Weight, g/mol:

445.178376

ΔHf, kcal/mol:

81.95

Dipole, Da:

2.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.067153

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-ethoxypropyl)-1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1C[NH+](C(C2=C1SC=C2)C3=CC=CS3)CC(=O)N4CCN(CC4)C5=NC=CC=N5

DOS

IR

Vibrations