Geometry & MOs

Info

ID:	165996
PubChem CID:	74622302
Reduced:	S2F3N3O4C19H25 (1)
Stoich.:	A2B3C3D4E19F25 (1)
Weight, g/mol:	364.215078
ΔH_f, kcal/mol:	-251.9
Dipole, Da:	11.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753924
Charge, e:	0

Chem-info

IUPAC name:

3-(4-tert-butylphenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C(=N2)C(F)(F)F)CCC[NH+](C)C3CCS(=O)(=O)C3

DOS

IR

Vibrations