Geometry & MOs

Info

ID:	132950
PubChem CID:	51451526
Reduced:	SO2N4H15C21 (1)
Stoich.:	AB2C4D15E21 (1)
Weight, g/mol:	456.168522
ΔH_f, kcal/mol:	77.18
Dipole, Da:	7.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.168123
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=C2C4=NC(=NN4C(=N3)[O-])COC5=CC=CC6=CC=CC=C65

DOS

IR

Vibrations