Geometry & MOs

Info

ID:

180330

PubChem CID:

76616875

Reduced:

ClF3O6N7C40H53 (1)

Stoich.:

AB3C6D7E40F53 (1)

Weight, g/mol:

778.30686

ΔHf, kcal/mol:

-411.28

Dipole, Da:

3.23

IP(EA), eV:

 -8.82(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[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]piperidin-4-yl]oxyacetic acid

Drug info:

PubChemData

Smile

CCCCOC(=O)C1CN(CCN1C2CCN(CC2)C(=O)C(CC3=CC(=C(C(=C3)Cl)N)C(F)(F)F)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O)C

DOS

IR

Vibrations