Geometry & MOs

Info

ID:	368140
PubChem CID:	127327677
Reduced:	SN3O3C20H31 (1)
Stoich.:	AB3C3D20E31 (1)
Weight, g/mol:	399.161663
ΔH_f, kcal/mol:	-127.69
Dipole, Da:	8.03
IP(EA), eV:	-8.52(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(2R)-4-benzyl-2-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CCC1CCCN(C1)C(C)(C)CNS(=O)(=O)C2=CC3=C(CCNC3=O)C=C2

DOS

IR

Vibrations