Geometry & MOs

Info

ID:	176739
PubChem CID:	76091110
Reduced:	IN3O5H28C29 (1)
Stoich.:	AB3C5D28E29 (1)
Weight, g/mol:	681.260768
ΔH_f, kcal/mol:	-74.19
Dipole, Da:	8.43
IP(EA), eV:	-8.86(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[2-(3-propoxypropylsulfonyl)-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CC(=NC(CC1=CC=C(C=C1)OCCNCC2=NC3=CC=CC=C3O2)C(=O)O)CC(=O)C4=CC(=CC=C4)I

DOS

IR

Vibrations