Geometry & MOs

Info

ID:

180329

PubChem CID:

76616874

Reduced:

ClF3O7N8C44H60 (1)

Stoich.:

AB3C7D8E44F60 (1)

Weight, g/mol:

819.369795

ΔHf, kcal/mol:

-441.23

Dipole, Da:

9.52

IP(EA), eV:

 -8.73(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

butyl 1-[1-[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]-4-methylpiperazine-2-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCC1N2CCN(CC2)C(=O)C(CC3=CC(=C(C(=C3)Cl)N)C(F)(F)F)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O)CCC(=O)OCCCN7CCOCC7

DOS

IR

Vibrations