Geometry & MOs

Info

ID:	154166
PubChem CID:	56313569
Reduced:	BrClO2N5H15C22 (1)
Stoich.:	ABC2D5E15F22 (1)
Weight, g/mol:	374.143056
ΔH_f, kcal/mol:	53.1
Dipole, Da:	7.45
IP(EA), eV:	-9.14(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C1=CC2=NC(=C(N2C=C1)/C=C/C(=O)NC3=CC=CC(=C3)C(=O)NC4=NC=C(C=C4)Br)Cl

DOS

IR

Vibrations