Geometry & MOs

Info

ID:	15316
PubChem CID:	437977
Reduced:	ClSN3O4H16C21 (1)
Stoich.:	ABC3D4E16F21 (1)
Weight, g/mol:	441.055005
ΔH_f, kcal/mol:	-48.66
Dipole, Da:	5.68
IP(EA), eV:	-9.28(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chlorophenyl)-3-[(5-methoxy-9bH-imidazo[4,5-c]isoquinolin-2-yl)sulfanyl]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

COC1=NC2=NC(=NC2C3=CC=CC=C31)SC(CC(=O)O)C(=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations