Geometry & MOs

Info

ID:	236091
PubChem CID:	92711499
Reduced:	ClNSO7C20H22 (1)
Stoich.:	ABCD7E20F22 (1)
Weight, g/mol:	461.187209
ΔH_f, kcal/mol:	-249.12
Dipole, Da:	10.35
IP(EA), eV:	-8.31(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-6,7-diethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCC3=CC(=C(C=C3[C@@H]2CC(=O)O)OC)OC

DOS

IR

Vibrations