Geometry & MOs

Info

ID:	237016
PubChem CID:	92716916
Reduced:	ClSN2O5C23H29 (1)
Stoich.:	ABC2D5E23F29 (1)
Weight, g/mol:	445.188923
ΔH_f, kcal/mol:	-185.53
Dipole, Da:	6.97
IP(EA), eV:	-9.73(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(1S)-6,7-diethoxy-3-oxo-2-phenyl-1,4-dihydroisoquinolin-1-yl]benzoate

Drug info:

PubChemData

Smile

CCC[C@@H](C1=CC=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N(CC)CC

DOS

IR

Vibrations