Geometry & MOs

Info

ID:	154301
PubChem CID:	56313714
Reduced:	SN2F3O5C21H25 (1)
Stoich.:	AB2C3D5E21F25 (1)
Weight, g/mol:	456.196154
ΔH_f, kcal/mol:	-325.92
Dipole, Da:	7.34
IP(EA), eV:	-8.72(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CNS(=O)(=O)CC1=CC=C(C=C1)CNC(=O)CCC2=CC(=C(C=C2)OCC(F)(F)F)OC

DOS

IR

Vibrations