Geometry & MOs

Info

ID:	154743
PubChem CID:	56314259
Reduced:	FO2N5C25H26 (1)
Stoich.:	AB2C5D25E26 (1)
Weight, g/mol:	411.19582
ΔH_f, kcal/mol:	-6.4
Dipole, Da:	2.47
IP(EA), eV:	-8.77(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=C(C=CC=N2)CNC(=O)/C=C/C3=CC(=C(C=C3)OC4=CN=CC=C4)F

DOS

IR

Vibrations