Geometry & MOs

Info

ID:	154638
PubChem CID:	56314122
Reduced:	NSF3O5C19H24 (1)
Stoich.:	ABC3D5E19F24 (1)
Weight, g/mol:	446.211804
ΔH_f, kcal/mol:	-336.57
Dipole, Da:	3.73
IP(EA), eV:	-8.76(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[[6-(azepan-1-yl)pyridin-3-yl]methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CCC(=O)N(CC=C)C2CCS(=O)(=O)C2)OCC(F)(F)F

DOS

IR

Vibrations