Geometry & MOs

Info

ID:	183213
PubChem CID:	76992726
Reduced:	NOC5H5 (3)
Stoich.:	ABC5D5 (3)
Weight, g/mol:	319.048999
ΔH_f, kcal/mol:	-53.45
Dipole, Da:	3.67
IP(EA), eV:	-9.11(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoic acid

Drug info:

PubChemData

Smile

CC(=C(C)C(=O)O)C(=O)NC1=CC(=CC=C1)N2C=CC=N2

DOS

IR

Vibrations