Geometry & MOs

Info

ID:	437273
PubChem CID:	135220855
Reduced:	ClO2N8C23H28 (1)
Stoich.:	AB2C8D23E28 (1)
Weight, g/mol:	351.008259
ΔH_f, kcal/mol:	166.19
Dipole, Da:	10.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.735461
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-methylsulfonylphenyl)sulfonylamino]oxy-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C1=CC(=C(C=C1)N/N=C/2\N=C3C=CC(=CC3=N2)[N+](=O)[O-])Cl)NCC[N+]45CCN(CC4)CC5

DOS

IR

Vibrations