Geometry & MOs

Info

ID:	336919
PubChem CID:	127255926
Reduced:	NO10C18H21 (1)
Stoich.:	AB10C18D21 (1)
Weight, g/mol:	334.023552
ΔH_f, kcal/mol:	-349.25
Dipole, Da:	6.13
IP(EA), eV:	-9.88(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

sodium;4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonate

Drug info:

PubChemData

Smile

C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations