Geometry & MOs

Info

ID:	154188
PubChem CID:	56313592
Reduced:	N2F3O4C24H25 (1)
Stoich.:	A2B3C4D24E25 (1)
Weight, g/mol:	445.216555
ΔH_f, kcal/mol:	-262.27
Dipole, Da:	4.64
IP(EA), eV:	-8.95(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CCC(=O)N2CCCC(C2)C3=NC4=CC=CC=C4O3)OCC(F)(F)F

DOS

IR

Vibrations