Geometry & MOs

Info

ID:

172744

PubChem CID:

75546016

Reduced:

ClSN3O4C22H22 (1)

Stoich.:

ABC3D4E22F22 (1)

Weight, g/mol:

486.259068

ΔHf, kcal/mol:

-66.53

Dipole, Da:

8.4

IP(EA), eV:

 -9.36(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-butan-2-yl-4-cyclopropyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-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

COC1=C(C=C(C=C1)C2=C3CCCCC3C(=O)N=N2)S(=O)(=O)NCC4=CC=CC=C4Cl

DOS

IR

Vibrations