Geometry & MOs

Info

ID:	236093
PubChem CID:	92711505
Reduced:	NSO7C22H27 (1)
Stoich.:	ABC7D22E27 (1)
Weight, g/mol:	453.101286
ΔH_f, kcal/mol:	-254.95
Dipole, Da:	9.7
IP(EA), eV:	-8.15(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C2[C@@H](N(CCC2=C1)S(=O)(=O)C3=CC=C(C=C3)OC)CC(=O)O)OCC

DOS

IR

Vibrations