Geometry & MOs

Info

ID:	154411
PubChem CID:	56313842
Reduced:	FN3O4C27H28 (1)
Stoich.:	AB3C4D27E28 (1)
Weight, g/mol:	431.200905
ΔH_f, kcal/mol:	-91.21
Dipole, Da:	6.14
IP(EA), eV:	-8.34(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2CCN(CC2)C(=O)/C=C/C3=CC(=C(C=C3)OC4=CN=CC=C4)F)OC

DOS

IR

Vibrations