Geometry & MOs

Info

ID:	134292
PubChem CID:	51673525
Reduced:	ClN2O4C24H28 (1)
Stoich.:	AB2C4D24E28 (1)
Weight, g/mol:	146.118104
ΔH_f, kcal/mol:	-67.72
Dipole, Da:	9.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.089977
Charge, e:	1

Chem-info

IUPAC name:

[(2S)-4-ethoxy-4-oxobutan-2-yl]-methylazanium

Drug info:

PubChemData

Smile

C[C@H]1CCC[NH+](C1)C[C@@]2(COC3=C(C2=O)C=C(C=C3[N+](=O)[O-])C)CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations