Geometry & MOs

Info

ID:

433452

PubChem CID:

135173589

Reduced:

F2S2O7N9C44H49 (1)

Stoich.:

A2B2C7D9E44F49 (1)

Weight, g/mol:

326.163043

ΔHf, kcal/mol:

-270.53

Dipole, Da:

5.6

IP(EA), eV:

 -8.75(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[(3R)-pyrrolidin-3-yl]methoxy]pyran-4-one

Drug info:

PubChemData

Smile

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)N4CCN(CC4)C(=O)CCCC(=O)NCC(=O)N5CCCC5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)F

DOS

IR

Vibrations