Geometry & MOs

Info

ID:	231150
PubChem CID:	87572774
Reduced:	SF4N4O4C22H22 (1)
Stoich.:	AB4C4D4E22F22 (1)
Weight, g/mol:	458.142405
ΔH_f, kcal/mol:	-250.22
Dipole, Da:	10.77
IP(EA), eV:	-8.96(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-ylpyridin-3-yl)prop-2-enamide

Drug info:

PubChemData

Smile

COCCNC1=C(C=CC(=N1)C(F)(F)F)/C=C\C(=O)NCC2=CC(=C(C(=C2)F)NS(=O)(=O)C)C#C

DOS

IR

Vibrations