Geometry & MOs

Info

ID:	156465
PubChem CID:	56370735
Reduced:	O3N4C16H20 (1)
Stoich.:	A3B4C16D20 (1)
Weight, g/mol:	423.15214
ΔH_f, kcal/mol:	-69.44
Dipole, Da:	4.78
IP(EA), eV:	-9.92(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-bromophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]oxane-4-carboxamide

Drug info:

PubChemData

Smile

C1CCC(CC1)CNC(=O)COC(=O)C2=CN3C=NN=C3C=C2

DOS

IR

Vibrations