Geometry & MOs

Info

ID:	149426
PubChem CID:	53789099
Reduced:	S2O8C11H20 (1)
Stoich.:	A2B8C11D20 (1)
Weight, g/mol:	252.038236
ΔH_f, kcal/mol:	-355.51
Dipole, Da:	4.65
IP(EA), eV:	-9.41(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-nitro-4-(2-nitroprop-1-enyl)benzoic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)OC[C@H]([C@@H](C(=C1CCCC1)OS(=O)(=O)C)O)O

DOS

IR

Vibrations