Geometry & MOs

Info

ID:	228196
PubChem CID:	87563641
Reduced:	S2N4O8H52C57 (1)
Stoich.:	A2B4C8D52E57 (1)
Weight, g/mol:	309.00006
ΔH_f, kcal/mol:	-165.98
Dipole, Da:	7.59
IP(EA), eV:	-8.06(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-bromo-2-oxopentan-3-yl)isoindole-1,3-dione

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(C)C1=CC2=C(C=C1)SC3=C2C=CC=C3C4=CC=CC5=C4OC(=CC5=O)N6CCOCC6.CNC1=CC2=C(C=C1)SC3=C2C=CC=C3C4=CC=CC5=C4OC(=CC5=O)N6CCOCC6

DOS

IR

Vibrations