Geometry & MOs

Info

ID:	373711
PubChem CID:	131319041
Reduced:	BrN3O3H8C9 (1)
Stoich.:	AB3C3D8E9 (1)
Weight, g/mol:	281.01637
ΔH_f, kcal/mol:	-20.95
Dipole, Da:	0.27
IP(EA), eV:	-10.41(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-4-hydroxy-5-[(2R)-piperazin-2-yl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=NC2=C(C(=N1)Br)ON=C2C(=O)OC

DOS

IR

Vibrations