Geometry & MOs

Info

ID:	446958
PubChem CID:	135279097
Reduced:	ClN5O6C38H46 (1)
Stoich.:	AB5C6D38E46 (1)
Weight, g/mol:	243.137162
ΔH_f, kcal/mol:	-230.82
Dipole, Da:	11.42
IP(EA), eV:	-9.3(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-methylpiperazin-1-yl)-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CC1(C(C(C1OC2=CC(=C(C=C2)C#N)Cl)(C)C)NC(=O)C3=CC=C(C=C3)CCCN4CCC5(CC4)CC(=O)N(C5=O)C6CCC(=O)NC6O)C

DOS

IR

Vibrations