Geometry & MOs

Info

ID:	144899
PubChem CID:	53429961
Reduced:	NF3O6H8C12 (1)
Stoich.:	AB3C6D8E12 (1)
Weight, g/mol:	321.046022
ΔH_f, kcal/mol:	-275.17
Dipole, Da:	3.44
IP(EA), eV:	-10.88(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-2-[3-methyl-2-nitro-4-(trifluoromethyl)phenyl]propanedioic acid

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