Geometry & MOs

Info

ID:	368119
PubChem CID:	127327583
Reduced:	SN3O4C16H29 (1)
Stoich.:	AB3C4D16E29 (1)
Weight, g/mol:	399.161663
ΔH_f, kcal/mol:	-185.41
Dipole, Da:	2.83
IP(EA), eV:	-9.08(0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

C1CCCN(CC1)C(=O)CNC2CS(=O)(=O)CC2N3CCOCC3

DOS

IR

Vibrations