Geometry & MOs

Info

ID:	162748
PubChem CID:	57565997
Reduced:	FCl2N2O4H21C28 (1)
Stoich.:	AB2C2D4E21F28 (1)
Weight, g/mol:	452.110312
ΔH_f, kcal/mol:	-96.86
Dipole, Da:	5.77
IP(EA), eV:	-9.48(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4'S,6'R)-4'-(3-chlorophenyl)-6-fluoro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C#CC1=C(C(=C(C=C1)OCCO)[C@@H]2[C@@]3([C@@H](CC(=O)N2)C4=CC(=CC=C4)Cl)C5=C(C=C(C=C5)Cl)NC3=O)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C#CC1=C(C(=C(C=C1)OCCO)[C@@H]2[C@@]3([C@@H](CC(=O)N2)C4=CC(=CC=C4)Cl)C5=C(C=C(C=C5)Cl)NC3=O)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):