Geometry & MOs

Info

ID:	433400
PubChem CID:	135173537
Reduced:	SN7O9C49H59 (1)
Stoich.:	AB7C9D49E59 (1)
Weight, g/mol:	318.085186
ΔH_f, kcal/mol:	-256.95
Dipole, Da:	0.77
IP(EA), eV:	-9.36(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[1,3-dioxo-4-(2-oxoethoxy)isoindol-2-yl]acetyl]propanamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCN4C=C(C(=N4)C5=CC=NC=C5)C6=CC7=C(C=C6)C(=O)CC7)O

DOS

IR

Vibrations