Geometry & MOs

Info

ID:	39118
PubChem CID:	8139718
Reduced:	N3O3C18H22 (1)
Stoich.:	A3B3C18D22 (1)
Weight, g/mol:	378.124943
ΔH_f, kcal/mol:	6.68
Dipole, Da:	3.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.002751
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)NCC2=CC=CC=C2C[NH+](C)C)[N+](=O)[O-]

DOS

IR

Vibrations