Geometry & MOs

Info

ID:	218270
PubChem CID:	85089110
Reduced:	NNaSO4H5C7 (2)
Stoich.:	ABCD4E5F7 (2)
Weight, g/mol:	400.003508
ΔH_f, kcal/mol:	-309.68
Dipole, Da:	13.99
IP(EA), eV:	-9.36(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-aminophenyl)-1-sulfoethenyl]-5-nitrobenzenesulfonic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C=C(C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+]

DOS

IR

Vibrations