Geometry & MOs

Info

ID:	214040
PubChem CID:	81065893
Reduced:	NSO6C13H19 (1)
Stoich.:	ABC6D13E19 (1)
Weight, g/mol:	308.083078
ΔH_f, kcal/mol:	-228.03
Dipole, Da:	8.13
IP(EA), eV:	-8.82(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNS(=O)(=O)C1=C(C=CC(=C1)OC)OC

DOS

IR

Vibrations