Geometry & MOs

Info

ID:	218079
PubChem CID:	85088827
Reduced:	FO2C7H7 (3)
Stoich.:	AB2C7D7 (3)
Weight, g/mol:	426.119127
ΔH_f, kcal/mol:	-359.59
Dipole, Da:	8.78
IP(EA), eV:	-9.59(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-oxo-3-[2-[3-(trifluoromethyl)anilino]pyridin-3-yl]prop-1-enyl]benzoate

Drug info:

PubChemData

Smile

CC=CC1CC2=C(C(=O)C3=C(C2=O)C=C(C=C3OC)OC(C)C)C(O1)(C(F)(F)F)O

DOS

IR

Vibrations