Geometry & MOs

Info

ID:	142785
PubChem CID:	53091355
Reduced:	SN2O3C27H28 (1)
Stoich.:	AB2C3D27E28 (1)
Weight, g/mol:	446.169785
ΔH_f, kcal/mol:	-73.67
Dipole, Da:	8.41
IP(EA), eV:	-8.47(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methylphenyl)sulfonyl-N-(3-propylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)NC4=CC=CC5=C4CCCC5

DOS

IR

Vibrations