Geometry & MOs

Info

ID:

309932

PubChem CID:

126568136

Reduced:

Cl2F2N3O3C21H21 (1)

Stoich.:

A2B2C3D3E21F21 (1)

Weight, g/mol:

625.193941

ΔHf, kcal/mol:

-223.86

Dipole, Da:

3.62

IP(EA), eV:

 -9.39(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamic acid

Drug info:

PubChemData

Smile

C1C[C@]2(CN(C1)C(=O)[C@H](CC3=CC(=CC=C3)F)N)C4=C(C=CC(=C4F)Cl)NC(=O)O2.Cl

DOS

IR

Vibrations