Geometry & MOs

Info

ID:

85222

PubChem CID:

49872598

Reduced:

ClN2F3O3H18C21 (1)

Stoich.:

AB2C3D3E18F21 (1)

Weight, g/mol:

632.321

ΔHf, kcal/mol:

-235.33

Dipole, Da:

6.61

IP(EA), eV:

 -8.15(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,2,7-trimethyl-3-oxo-N-[(3R)-1-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

Drug info:

PubChemData

Smile

C1CNC(C2=C1C3=C(N2)C=CC(=C3)OCC4=CC(=C(C=C4)Cl)C(F)(F)F)CC(=O)O

DOS

IR

Vibrations