Geometry & MOs

Info

ID:	368122
PubChem CID:	127327641
Reduced:	N2S2O5C14H18 (1)
Stoich.:	A2B2C5D14E18 (1)
Weight, g/mol:	391.102434
ΔH_f, kcal/mol:	-185.58
Dipole, Da:	11.43
IP(EA), eV:	-10.06(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C1CCS(=O)(=O)C1)S(=O)(=O)C2=CC3=C(CCNC3=O)C=C2

DOS

IR

Vibrations