Geometry & MOs

Info

ID:

422502

PubChem CID:

135117938

Reduced:

ClO4N6C29H35 (1)

Stoich.:

AB4C6D29E35 (1)

Weight, g/mol:

383.184506

ΔHf, kcal/mol:

-107.17

Dipole, Da:

5.61

IP(EA), eV:

 -9.41(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCN(CC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2)C(=O)CCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations