Geometry & MOs

Info

ID:

233602

PubChem CID:

91145628

Reduced:

PN2O3C26H34 (1)

Stoich.:

AB2C3D26E34 (1)

Weight, g/mol:

626.152132

ΔHf, kcal/mol:

-127.04

Dipole, Da:

4.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.960707

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one

Drug info:

PubChemData

Smile

CCOP(=O)(CC[N+]1=C(C(C2=CC=CC=C21)(C)C)C=CCC=NC3=CC=CC=C3)OCC

DOS

IR

Vibrations