Geometry & MOs

Info

ID:	153464
PubChem CID:	56312681
Reduced:	O2F3N4C21H27 (1)
Stoich.:	A2B3C4D21E27 (1)
Weight, g/mol:	451.22712
ΔH_f, kcal/mol:	-191.69
Dipole, Da:	5.14
IP(EA), eV:	-8.66(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C)N1C(=C(C=N1)C(=O)NCC(C2=CC(=CC=C2)OC)N3CCCC3)C(F)(F)F

DOS

IR

Vibrations