Geometry & MOs

Info

ID:	368120
PubChem CID:	127327639
Reduced:	SN3O3C21H25 (1)
Stoich.:	AB3C3D21E25 (1)
Weight, g/mol:	399.161663
ΔH_f, kcal/mol:	-83.0
Dipole, Da:	7.31
IP(EA), eV:	-8.62(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2CCN(CC2)S(=O)(=O)C3=CC4=C(CCNC4=O)C=C3

DOS

IR

Vibrations