Geometry & MOs

Info

ID:

172755

PubChem CID:

75548135

Reduced:

ClO3N5C28H34 (1)

Stoich.:

AB3C5D28E34 (1)

Weight, g/mol:

507.264568

ΔHf, kcal/mol:

-94.78

Dipole, Da:

5.64

IP(EA), eV:

 -9.62(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-1,5-dioxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CC(C)CNC(=O)C1CCC2C(C1)N3C(NN(C3=O)CC4=CC(=CC=C4)Cl)N(C2=O)CC5=CC=CC=C5

DOS

IR

Vibrations