Geometry & MOs

Info

ID:

433041

PubChem CID:

135173178

Reduced:

NCl2O6C58H75 (1)

Stoich.:

AB2C6D58E75 (1)

Weight, g/mol:

422.231791

ΔHf, kcal/mol:

-151.59

Dipole, Da:

2.92

IP(EA), eV:

-8.45(-0.46)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3-methyl-6-[2-(methylamino)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC1C(O1)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC2=CC=CC=C2NC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations