Geometry & MOs

Info

ID:	154502
PubChem CID:	56313955
Reduced:	BrN3O3H18C23 (1)
Stoich.:	AB3C3D18E23 (1)
Weight, g/mol:	443.16452
ΔH_f, kcal/mol:	-22.88
Dipole, Da:	4.15
IP(EA), eV:	-9.23(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(=CO2)CC(=O)NC3=CC=CC(=C3)C(=O)NC4=NC=C(C=C4)Br

DOS

IR

Vibrations