Geometry & MOs

Info

ID:	427999
PubChem CID:	135165664
Reduced:	S2O5N8C18H20 (1)
Stoich.:	A2B5C8D18E20 (1)
Weight, g/mol:	459.078344
ΔH_f, kcal/mol:	-43.92
Dipole, Da:	7.36
IP(EA), eV:	-8.77(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(2-aminoethylsulfonyl)-3-isoquinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide

Drug info:

PubChemData

Smile

CC1=NC2=C(C=CC(=C2N1)OC)C3=C(C(=C(C=C3)S(=O)(=O)CCN)S(=O)(=O)N)C4=NNN=N4

DOS

IR

Vibrations