Geometry & MOs

Info

ID:

165836

PubChem CID:

74603811

Reduced:

NCl2O2C24H26 (1)

Stoich.:

AB2C2D24E26 (1)

Weight, g/mol:

456.02333

ΔHf, kcal/mol:

-15.4

Dipole, Da:

4.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.141248

Charge, e:

 0

Chem-info

IUPAC name:

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 3-(5-bromo-2-fluorophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C[NH2+]C(C)C2=CC=CC=C2)OCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations