Geometry & MOs

Info

ID:

83943

PubChem CID:

49862736

Reduced:

ClF2O2N3C32H38 (1)

Stoich.:

AB2C2D3E32F38 (1)

Weight, g/mol:

555.246411

ΔHf, kcal/mol:

-163.47

Dipole, Da:

2.56

IP(EA), eV:

 -8.79(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1Cl)C3(CCN(CC3)C(=O)[C@@H]4CN(C[C@H]4C5=C(C=C(C=C5)F)F)C(C)(C)C)O[C@@H]2C(C)(C)C#N

DOS

IR

Vibrations