Geometry & MOs

Info

ID:	61088
PubChem CID:	26705484
Reduced:	ClNO3H18C19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	420.179755
ΔH_f, kcal/mol:	-102.03
Dipole, Da:	4.86
IP(EA), eV:	-8.72(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)Cl)OC(=O)CC2=CC=C(C=C2)N3CCCC3=O

DOS

IR

Vibrations