Geometry & MOs

Info

ID:

448514

PubChem CID:

135291455

Reduced:

F2O8N10C61H72 (1)

Stoich.:

A2B8C10D61E72 (1)

Weight, g/mol:

430.189257

ΔHf, kcal/mol:

-327.05

Dipole, Da:

8.37

IP(EA), eV:

 -8.5(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[(1-hydroxy-6,7-dimethoxy-1,3-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-one

Drug info:

PubChemData

Smile

COC(=O)N[C@@H](C1CCOCC1)C(=O)N2CCC[C@H]2C3=NC4=C(N3)C=C(C=C4)[C@H]5CC[C@@H](N5C6=CC(=C(C(=C6)F)N7CCC(CC7)C8=CC=CC=C8)F)C9=CC1=C(C=C9)N=C(N1)[C@@H]1CCCN1C(=O)C(C1CCOCC1)NC(=O)OC

DOS

IR

Vibrations