Geometry & MOs

Info

ID:	165537
PubChem CID:	74562519
Reduced:	ClON5C19H23 (1)
Stoich.:	ABC5D19E23 (1)
Weight, g/mol:	475.198145
ΔH_f, kcal/mol:	26.52
Dipole, Da:	6.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786349
Charge, e:	1

Chem-info

IUPAC name:

2-[2-[4-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperazin-1-ium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

Drug info:

PubChemData

Smile

CC1=CC(=O)[NH+]2C(N=C(N=C2N1)NC3CCCCC3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations