Geometry & MOs

Info

ID:

172749

PubChem CID:

75547911

Reduced:

O4N5C29H37 (1)

Stoich.:

A4B5C29D37 (1)

Weight, g/mol:

475.198632

ΔHf, kcal/mol:

-118.82

Dipole, Da:

6.11

IP(EA), eV:

 -8.79(0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-butan-2-yl-2-[2-(3-chlorophenyl)-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

CC1=CC=C(C=C1)CN2C3NN(C(=O)N3C4CC(CCC4C2=O)C(=O)NC(C)C)CC5=CC(=CC=C5)OC

DOS

IR

Vibrations