Geometry & MOs

Info

ID:	59514
PubChem CID:	24875228
Reduced:	FN4O4C27H27 (1)
Stoich.:	AB4C4D27E27 (1)
Weight, g/mol:	692.111007
ΔH_f, kcal/mol:	-128.77
Dipole, Da:	7.33
IP(EA), eV:	-9.13(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[3-amino-1-[3-(3-methoxy-5-methylsulfonyloxyphenyl)phenyl]isoindol-1-yl]phenyl] methanesulfonate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CCC1=C(C(=CC(=C1)F)C)C(=O)NC(CC2=CC=C(C=C2)C3=CC=C(O3)CNC4=NC=CN4)C(=O)O

DOS

IR

Vibrations