Geometry & MOs

Info

ID:	169824
PubChem CID:	75155759
Reduced:	O3N4C18H18 (1)
Stoich.:	A3B4C18D18 (1)
Weight, g/mol:	251.061614
ΔH_f, kcal/mol:	19.71
Dipole, Da:	3.89
IP(EA), eV:	-9.27(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2C3C(NC(=O)C3NN2)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations