Geometry & MOs

Info

ID:	144900
PubChem CID:	53429962
Reduced:	NF3O6H10C12 (1)
Stoich.:	AB3C6D10E12 (1)
Weight, g/mol:	329.020537
ΔH_f, kcal/mol:	-308.98
Dipole, Da:	1.55
IP(EA), eV:	-11.08(-1.87)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

2-methyl-2-(3-methyl-4-methylsulfonyl-2-nitrophenyl)propanedioate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1[N+](=O)[O-])C(C)(C(=O)O)C(=O)O)C(F)(F)F

DOS

IR

Vibrations