Geometry & MOs

Info

ID:

172754

PubChem CID:

75548134

Reduced:

FO3N5C28H34 (1)

Stoich.:

AB3C5D28E34 (1)

Weight, g/mol:

523.235018

ΔHf, kcal/mol:

-127.12

Dipole, Da:

3.81

IP(EA), eV:

 -9.48(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-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)CC4=CC=C(C=C4)F)N(C2=O)CC5=CC=CC=C5

DOS

IR

Vibrations