Geometry & MOs

Info

ID:

184207

PubChem CID:

77126901

Reduced:

ClN2O4C22H23 (1)

Stoich.:

AB2C4D22E23 (1)

Weight, g/mol:

501.162389

ΔHf, kcal/mol:

-136.79

Dipole, Da:

1.4

IP(EA), eV:

 -8.68(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-1,2,3,4a,5,6,8,8a-octahydropyrido[2,3-d]pyrimidine-6-carbonitrile

Drug info:

PubChemData

Smile

C1COC2=C(C=C(C=C2)CNC(=O)C3CCC(NC3=O)C4=CC=CC=C4Cl)OC1

DOS

IR

Vibrations