Geometry & MOs

Info

ID:	230899
PubChem CID:	87572222
Reduced:	NaSO4H10C11 (1)
Stoich.:	ABC4D10E11 (1)
Weight, g/mol:	471.08759
ΔH_f, kcal/mol:	-178.78
Dipole, Da:	6.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.160160
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C=C(C=C2)S(=O)(=O)O.[Na]

DOS

IR

Vibrations