Geometry & MOs

Info

ID:	228372
PubChem CID:	87564122
Reduced:	BrN2C7H7 (1)
Stoich.:	AB2C7D7 (1)
Weight, g/mol:	531.192484
ΔH_f, kcal/mol:	32.52
Dipole, Da:	4.47
IP(EA), eV:	-8.46(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-2-yloxy)pyridine-4-carboxamide

Drug info:

PubChemData

Smile

C1C2=C(C=CN1Br)NC=C2

DOS

IR

Vibrations