Geometry & MOs

Info

ID:	83689
PubChem CID:	49860107
Reduced:	BrON3C14H18 (1)
Stoich.:	ABC3D14E18 (1)
Weight, g/mol:	424.166604
ΔH_f, kcal/mol:	33.77
Dipole, Da:	3.87
IP(EA), eV:	-9.01(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-(1,2-benzoxazol-3-yl)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enenitrile;hydrochloride

Drug info:

PubChemData

Smile

C1CNCCC1C2=C(N(N=C2)O)C3=CC=CC=C3.Br

DOS

IR

Vibrations