Geometry & MOs

Info

ID:	236090
PubChem CID:	92711498
Reduced:	NSO4C18H19 (1)
Stoich.:	ABC4D18E19 (1)
Weight, g/mol:	455.080551
ΔH_f, kcal/mol:	-126.99
Dipole, Da:	3.55
IP(EA), eV:	-9.73(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-2-(5-chloro-2-methoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1CN([C@@H](C2=CC=CC=C21)CC(=O)O)S(=O)(=O)CC3=CC=CC=C3

DOS

IR

Vibrations