Geometry & MOs

Info

ID:

180327

PubChem CID:

76616872

Reduced:

ClF3O7N8C44H56 (1)

Stoich.:

AB3C7D8E44F56 (1)

Weight, g/mol:

862.375608

ΔHf, kcal/mol:

-424.01

Dipole, Da:

9.55

IP(EA), eV:

 -8.96(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoacetyl]piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1CCN(C(=O)C1)CCCOC(=O)CN2CCC(CC2)C3CCN(CC3)C(=O)C(CC4=CC(=C(C(=C4)Cl)N)C(F)(F)F)OC(=O)N5CCC(CC5)N6C(=O)N=C(N6)C7=CC=CC=C7

DOS

IR

Vibrations