Geometry & MOs

Info

ID:

172750

PubChem CID:

75547912

Reduced:

ClO4N5C23H30 (1)

Stoich.:

AB4C5D23E30 (1)

Weight, g/mol:

459.228183

ΔHf, kcal/mol:

-146.06

Dipole, Da:

3.74

IP(EA), eV:

 -9.45(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C)NC(=O)C1CCC2C(C1)N3C(NN(C3=O)CC(=O)C4=CC(=CC=C4)Cl)N(C2=O)C

DOS

IR

Vibrations