Geometry & MOs

Info

ID:	158998
PubChem CID:	57244477
Reduced:	SN2O4H19C24 (1)
Stoich.:	AB2C4D19E24 (1)
Weight, g/mol:	273.063722
ΔH_f, kcal/mol:	-17.58
Dipole, Da:	7.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.445960
Charge, e:	0

Chem-info

IUPAC name:

4-(1-nitronaphthalen-2-yl)-2-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)C2=CC=C(C3=CC=CC=C32)N(C4=CC=CC=C4N)OS(=O)[O-]

DOS

IR

Vibrations