Geometry & MOs

Info

ID:	367830
PubChem CID:	127325938
Reduced:	S2N3O3C17H27 (1)
Stoich.:	A2B3C3D17E27 (1)
Weight, g/mol:	353.210327
ΔH_f, kcal/mol:	-103.42
Dipole, Da:	5.85
IP(EA), eV:	-8.68(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-methylcyclohexyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CC1CCC(CC1)N2CCN(CC2)C(=O)CNS(=O)(=O)C3=CC=CS3

DOS

IR

Vibrations