Geometry & MOs

Info

ID:

59446

PubChem CID:

24873735

Reduced:

O10N16C61H104 (1)

Stoich.:

A10B16C61D104 (1)

Weight, g/mol:

528.087924

ΔHf, kcal/mol:

-360.76

Dipole, Da:

8.76

IP(EA), eV:

 -8.16(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[3-amino-1-(4-fluoro-3-pyrimidin-5-ylphenyl)isoindol-1-yl]phenyl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CC(C)CN(CC(=O)N(CCCCN)CC(=O)N(CC(C)C)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N)C(=O)CN(CCCCN)C(=O)CN(CC1=CC=CO1)C(=O)CN(CCCCN)C(=O)CNCCC2=CNC3=CC=CC=C32

DOS

IR

Vibrations